benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate

C13H17FN2O2 — CID 131116805

IUPACbenzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CNC[C@H]1F)OCc1ccccc1
InChIInChI=1S/C13H17FN2O2/c14-12-8-15-6-11(12)7-16-13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12+/m0/s1
InChIKeyWROJCYXFVZVRRK-NWDGAFQWSA-N
MW252.29 g/mol
LogP1.47
Rot. Bonds4

About benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate (PubChem CID 131116805) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
PubChem CID131116805
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namebenzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
SMILESO=C(NC[C@@H]1CNC[C@H]1F)OCc1ccccc1
InChIInChI=1S/C13H17FN2O2/c14-12-8-15-6-11(12)7-16-13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12+/m0/s1
InChIKeyWROJCYXFVZVRRK-NWDGAFQWSA-N
XLogP1.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
CID 91332106
benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate
CID 91757646
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70733572
benzyl N-[[(3R)-4,4-difluoropiperidin-3-yl]methyl]carbamate
CID 124671693
benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 164860315
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
benzyl N-[[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]methyl]carbamate
CID 90226069
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 164860831

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate (CID 131116805) is benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate is O=C(NC[C@@H]1CNC[C@H]1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate?
The InChIKey is WROJCYXFVZVRRK-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-12-8-15-6-11(12)7-16-13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate has a molecular weight of 252.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 131116805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).