tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane

C89H151N7O12 — CID 158470931

About tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane

tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane (PubChem CID 158470931) has the molecular formula C89H151N7O12 and a molecular weight of 1511.22 g/mol. Its IUPAC name is tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane
• PubChem CID: 158470931
• Molecular Formula: C89H151N7O12
• Molecular Weight: 1511.22 g/mol
• Exact Mass: 1510.14
• IUPAC Name: tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane
• SMILES: C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCCC1c1cccc(C=O)c1.CC(C)(C)OC(=O)N1CCCC1c1cccc(CO)c1.CN(C)Cc1cccc(C2CCCN2)c1.CN(C)Cc1cccc(C2CCCN2C(=O)OC(C)(C)C)c1.COC(=O)c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C18H28N2O2.C17H23NO4.C16H23NO3.C16H21NO3.C13H20N2.9CH4/c1-18(2,3)22-17(21)20-11-7-10-16(20)15-9-6-8-14(12-15)13-19(4)5;1-17(2,3)22-16(20)18-10-6-9-14(18)12-7-5-8-13(11-12)15(19)21-4;2*1-16(2,3)20-15(19)17-9-5-8-14(17)13-7-4-6-12(10-13)11-18;1-15(2)10-11-5-3-6-12(9-11)13-7-4-8-14-13;;;;;;;;;/h6,8-9,12,16H,7,10-11,13H2,1-5H3;5,7-8,11,14H,6,9-10H2,1-4H3;4,6-7,10,14,18H,5,8-9,11H2,1-3H3;4,6-7,10-11,14H,5,8-9H2,1-3H3;3,5-6,9,13-14H,4,7-8,10H2,1-2H3;9*1H4
• InChIKey: HGILLPLLVMFMMS-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 200.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.22
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane?

The IUPAC name of tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane (CID 158470931) is tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane.

What is the SMILES notation for tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane?

The canonical SMILES for tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane is C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCCC1c1cccc(C=O)c1.CC(C)(C)OC(=O)N1CCCC1c1cccc(CO)c1.CN(C)Cc1cccc(C2CCCN2)c1.CN(C)Cc1cccc(C2CCCN2C(=O)OC(C)(C)C)c1.COC(=O)c1cccc(C2CCCN2C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane?

The InChIKey is HGILLPLLVMFMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.C17H23NO4.C16H23NO3.C16H21NO3.C13H20N2.9CH4/c1-18(2,3)22-17(21)20-11-7-10-16(20)15-9-6-8-14(12-15)13-19(4)5;1-17(2,3)22-16(20)18-10-6-9-14(18)12-7-5-8-13(11-12)15(19)21-4;2*1-16(2,3)20-15(19)17-9-5-8-14(17)13-7-4-6-12(10-13)11-18;1-15(2)10-11-5-3-6-12(9-11)13-7-4-8-14-13;;;;;;;;;/h6,8-9,12,16H,7,10-11,13H2,1-5H3;5,7-8,11,14H,6,9-10H2,1-4H3;4,6-7,10,14,18H,5,8-9,11H2,1-3H3;4,6-7,10-11,14H,5,8-9H2,1-3H3;3,5-6,9,13-14H,4,7-8,10H2,1-2H3;9*1H4.

What are the key properties of tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane?

tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane has a molecular weight of 1511.22 g/mol, XLogP of 22.08, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-formylphenyl)pyrrolidine-1-carboxylate;tert-butyl 2-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate;tert-butyl 2-(3-methoxycarbonylphenyl)pyrrolidine-1-carboxylate;N,N-dimethyl-1-(3-pyrrolidin-2-ylphenyl)methanamine;methane is sourced from PubChem (CID 158470931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).