[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate

C13H18N2O3 — CID 91035324

IUPAC[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC[C@@H]1CNC[C@H]1O
InChIInChI=1S/C13H18N2O3/c16-12-8-14-7-11(12)9-18-13(17)15-6-10-4-2-1-3-5-10/h1-5,11-12,14,16H,6-9H2,(H,15,17)/t11-,12+/m0/s1
InChIKeySMOIPYPESCDCTA-NWDGAFQWSA-N
MW250.30 g/mol
LogP0.49
Rot. Bonds4

About [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate

[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate (PubChem CID 91035324) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate
PubChem CID91035324
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC[C@@H]1CNC[C@H]1O
InChIInChI=1S/C13H18N2O3/c16-12-8-14-7-11(12)9-18-13(17)15-6-10-4-2-1-3-5-10/h1-5,11-12,14,16H,6-9H2,(H,15,17)/t11-,12+/m0/s1
InChIKeySMOIPYPESCDCTA-NWDGAFQWSA-N
XLogP0.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

morpholin-2-ylmethyl N-benzylcarbamate
CID 107654723
(6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl N-benzylcarbamate
CID 164860541
benzene;ethyl N-benzylcarbamate
CID 67715166
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
CID 120945888
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
[6-(2-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-benzylcarbamate;hydrochloride
CID 164861061
1-(benzylcarbamoylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 120944373
[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate
CID 11184203
[(3S)-2-oxopyrrolidin-3-yl] N-benzylcarbamate
CID 174732822
(2-aminocyclohexyl) N-benzylcarbamate
CID 107654721
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
CID 91332106

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate?
The IUPAC name of [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate (CID 91035324) is [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate?
The canonical SMILES for [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate is O=C(NCc1ccccc1)OC[C@@H]1CNC[C@H]1O.
What is the InChIKey of [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate?
The InChIKey is SMOIPYPESCDCTA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12-8-14-7-11(12)9-18-13(17)15-6-10-4-2-1-3-5-10/h1-5,11-12,14,16H,6-9H2,(H,15,17)/t11-,12+/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate?
[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate has a molecular weight of 250.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 91035324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).