methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate

C89H139ClN8O16S — CID 158815555

About methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate

methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 158815555) has the molecular formula C89H139ClN8O16S and a molecular weight of 1644.65 g/mol. Its IUPAC name is methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 158815555
• Molecular Formula: C89H139ClN8O16S
• Molecular Weight: 1644.65 g/mol
• Exact Mass: 1642.97
• IUPAC Name: methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate
• SMILES: C.C.C.C.COC(=O)Cl.COC(=O)N1[C@H](C)C[C@H](N)[C@@H]1COc1ccc(C(C)C)cc1.COC(=O)N1[C@H](C)C[C@H](NCc2ccc(OC)cc2)[C@@H]1COc1ccc(C(C)C)cc1.COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COc1ccc(C(C)C)cc1.COc1ccc(CN[C@H]2C[C@@H](C)N[C@H]2COc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C25H34N2O4.C23H32N2O2.C18H28N2O5S.C17H26N2O3.C2H3ClO2.4CH4/c1-17(2)20-8-12-22(13-9-20)31-16-24-23(14-18(3)27(24)25(28)30-5)26-15-19-6-10-21(29-4)11-7-19;1-16(2)19-7-11-21(12-8-19)27-15-23-22(13-17(3)25-23)24-14-18-5-9-20(26-4)10-6-18;1-12(2)14-6-8-15(9-7-14)25-11-17-16(19-26(5,22)23)10-13(3)20(17)18(21)24-4;1-11(2)13-5-7-14(8-6-13)22-10-16-15(18)9-12(3)19(16)17(20)21-4;1-5-2(3)4;;;;/h6-13,17-18,23-24,26H,14-16H2,1-5H3;5-12,16-17,22-25H,13-15H2,1-4H3;6-9,12-13,16-17,19H,10-11H2,1-5H3;5-8,11-12,15-16H,9-10,18H2,1-4H3;1H3;4*1H4/t18-,23+,24+;17-,22+,23+;13-,16+,17+;12-,15+,16+;;;;;/m1111...../s1
• InChIKey: IVFJLKJXEBRJCD-LXDZZWFDSA-N
• XLogP: 17.31
• TPSA: 278.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.65
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate (CID 158815555) is methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate is C.C.C.C.COC(=O)Cl.COC(=O)N1[C@H](C)C[C@H](N)[C@@H]1COc1ccc(C(C)C)cc1.COC(=O)N1[C@H](C)C[C@H](NCc2ccc(OC)cc2)[C@@H]1COc1ccc(C(C)C)cc1.COC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COc1ccc(C(C)C)cc1.COc1ccc(CN[C@H]2C[C@@H](C)N[C@H]2COc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

The InChIKey is IVFJLKJXEBRJCD-LXDZZWFDSA-N. The full InChI is InChI=1S/C25H34N2O4.C23H32N2O2.C18H28N2O5S.C17H26N2O3.C2H3ClO2.4CH4/c1-17(2)20-8-12-22(13-9-20)31-16-24-23(14-18(3)27(24)25(28)30-5)26-15-19-6-10-21(29-4)11-7-19;1-16(2)19-7-11-21(12-8-19)27-15-23-22(13-17(3)25-23)24-14-18-5-9-20(26-4)10-6-18;1-12(2)14-6-8-15(9-7-14)25-11-17-16(19-26(5,22)23)10-13(3)20(17)18(21)24-4;1-11(2)13-5-7-14(8-6-13)22-10-16-15(18)9-12(3)19(16)17(20)21-4;1-5-2(3)4;;;;/h6-13,17-18,23-24,26H,14-16H2,1-5H3;5-12,16-17,22-25H,13-15H2,1-4H3;6-9,12-13,16-17,19H,10-11H2,1-5H3;5-8,11-12,15-16H,9-10,18H2,1-4H3;1H3;4*1H4/t18-,23+,24+;17-,22+,23+;13-,16+,17+;12-,15+,16+;;;;;/m1111...../s1.

What are the key properties of methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 1644.65 g/mol, XLogP of 17.31, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(2R,3S,5R)-N-[(4-methoxyphenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidin-3-amine;methyl (2R,3S,5R)-3-amino-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl carbonochloridate;methyl (2R,3S,5R)-3-(methanesulfonamido)-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate;methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158815555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).