tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate

C30H33N3O6 — CID 142726378

IUPACtert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc(NC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H33N3O6/c1-30(2,3)39-29(36)33-18-25(32-28(35)31-23-14-16-24(37-4)17-15-23)26(19-33)38-27(34)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-17,25-26H,18-19H2,1-4H3,(H2,31,32,35)/t25-,26-/m0/s1
InChIKeyVNBSHJGAOFYLMO-UIOOFZCWSA-N
MW531.61 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 142726378) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID142726378
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Nametert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc(NC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H33N3O6/c1-30(2,3)39-29(36)33-18-25(32-28(35)31-23-14-16-24(37-4)17-15-23)26(19-33)38-27(34)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-17,25-26H,18-19H2,1-4H3,(H2,31,32,35)/t25-,26-/m0/s1
InChIKeyVNBSHJGAOFYLMO-UIOOFZCWSA-N
XLogP5.33
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl (4R)-4-[(4-chlorophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139476004
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
CID 54549116
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate
CID 142726372
tert-butyl (3R,4S)-3-(4-methoxyphenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839293
tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate
CID 102153212
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (CID 142726378) is tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is COc1ccc(NC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is VNBSHJGAOFYLMO-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-30(2,3)39-29(36)33-18-25(32-28(35)31-23-14-16-24(37-4)17-15-23)26(19-33)38-27(34)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-17,25-26H,18-19H2,1-4H3,(H2,31,32,35)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(4-methoxyphenyl)carbamoylamino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142726378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).