benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C17H24N2O5 — CID 59254368

IUPACbenzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-15(21)18-13-9-19(10-14(13)20)16(22)23-11-12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyCMXBVXJSFDXHTE-UONOGXRCSA-N
MW336.39 g/mol
LogP1.89
Rot. Bonds3

About benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 59254368) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID59254368
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namebenzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-15(21)18-13-9-19(10-14(13)20)16(22)23-11-12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyCMXBVXJSFDXHTE-UONOGXRCSA-N
XLogP1.89
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
sodium;benzyl (3R,4R)-3-amino-4-hydroxypyrrolidine-1-carboxylate;bis(benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;molecular hydrogen;oxido formate
CID 157321148
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
(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 (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 59254368) is benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is CMXBVXJSFDXHTE-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-15(21)18-13-9-19(10-14(13)20)16(22)23-11-12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59254368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).