tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

C24H35NO8 — CID 11511015

IUPACtert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35NO8/c1-15(26)30-20-18(13-16-9-11-17(29-8)12-10-16)25(21(27)32-23(2,3)4)14-19(20)31-22(28)33-24(5,6)7/h9-12,18-20H,13-14H2,1-8H3/t18-,19+,20+/m1/s1
InChIKeyHKKOMDIGOJMFQQ-AABGKKOBSA-N
MW465.54 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (PubChem CID 11511015) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
PubChem CID11511015
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Nametert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H35NO8/c1-15(26)30-20-18(13-16-9-11-17(29-8)12-10-16)25(21(27)32-23(2,3)4)14-19(20)31-22(28)33-24(5,6)7/h9-12,18-20H,13-14H2,1-8H3/t18-,19+,20+/m1/s1
InChIKeyHKKOMDIGOJMFQQ-AABGKKOBSA-N
XLogP4.11
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (CID 11511015) is tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@H](OC(C)=O)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
The InChIKey is HKKOMDIGOJMFQQ-AABGKKOBSA-N. The full InChI is InChI=1S/C24H35NO8/c1-15(26)30-20-18(13-16-9-11-17(29-8)12-10-16)25(21(27)32-23(2,3)4)14-19(20)31-22(28)33-24(5,6)7/h9-12,18-20H,13-14H2,1-8H3/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4S)-3-acetyloxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11511015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).