benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate

C38H50N4O6 — CID 158604279

IUPACbenzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N[C@@H]1CCN[C@H]1c1ccccc1
InChIInChI=1S/C23H28N2O4.C15H22N2O2/c1-23(2,3)29-21(26)24-19-14-15-25(20(19)18-12-8-5-9-13-18)22(27)28-16-17-10-6-4-7-11-17;1-15(2,3)19-14(18)17-12-9-10-16-13(12)11-7-5-4-6-8-11/h4-13,19-20H,14-16H2,1-3H3,(H,24,26);4-8,12-13,16H,9-10H2,1-3H3,(H,17,18)/t19-,20+;12-,13+/m11/s1
InChIKeyHWAFZRNQGLTRNW-XZUJGKJTSA-N
MW658.84 g/mol
LogP7.28
Rot. Bonds6

About benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate

benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate (PubChem CID 158604279) has the molecular formula C38H50N4O6 and a molecular weight of 658.84 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate
PubChem CID158604279
Molecular FormulaC38H50N4O6
Molecular Weight658.84 g/mol
Exact Mass658.37
IUPAC Namebenzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N[C@@H]1CCN[C@H]1c1ccccc1
InChIInChI=1S/C23H28N2O4.C15H22N2O2/c1-23(2,3)29-21(26)24-19-14-15-25(20(19)18-12-8-5-9-13-18)22(27)28-16-17-10-6-4-7-11-17;1-15(2,3)19-14(18)17-12-9-10-16-13(12)11-7-5-4-6-8-11/h4-13,19-20H,14-16H2,1-3H3,(H,24,26);4-8,12-13,16H,9-10H2,1-3H3,(H,17,18)/t19-,20+;12-,13+/m11/s1
InChIKeyHWAFZRNQGLTRNW-XZUJGKJTSA-N
XLogP7.28
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-(2-phenylpiperidin-3-yl)carbamate
CID 21197254
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl 2-methoxy-3-(methoxycarbonylamino)pyrrolidine-1-carboxylate
CID 15532433
benzyl (2S,3S)-2-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 71535204
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate (CID 158604279) is benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N[C@@H]1CCN[C@H]1c1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is HWAFZRNQGLTRNW-XZUJGKJTSA-N. The full InChI is InChI=1S/C23H28N2O4.C15H22N2O2/c1-23(2,3)29-21(26)24-19-14-15-25(20(19)18-12-8-5-9-13-18)22(27)28-16-17-10-6-4-7-11-17;1-15(2,3)19-14(18)17-12-9-10-16-13(12)11-7-5-4-6-8-11/h4-13,19-20H,14-16H2,1-3H3,(H,24,26);4-8,12-13,16H,9-10H2,1-3H3,(H,17,18)/t19-,20+;12-,13+/m11/s1.
What are the key properties of benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate?
benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 658.84 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpyrrolidine-1-carboxylate;tert-butyl N-[(2S,3R)-2-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 158604279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).