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

C12H15FN2O2 — CID 91757646

IUPACbenzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate
SMILESO=C(N[C@H]1CNC[C@@H]1F)OCc1ccccc1
InChIInChI=1S/C12H15FN2O2/c13-10-6-14-7-11(10)15-12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyKZWUUEWPRQZDNF-QWRGUYRKSA-N
MW238.26 g/mol
LogP1.22
Rot. Bonds3

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

benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate (PubChem CID 91757646) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate
PubChem CID91757646
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Namebenzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate
SMILESO=C(N[C@H]1CNC[C@@H]1F)OCc1ccccc1
InChIInChI=1S/C12H15FN2O2/c13-10-6-14-7-11(10)15-12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-/m0/s1
InChIKeyKZWUUEWPRQZDNF-QWRGUYRKSA-N
XLogP1.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(1R,5R,6S)-3-azabicyclo[4.2.0]octan-5-yl]carbamate
CID 164556146
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[2-(azetidin-3-yl)cyclobutyl]carbamate
CID 165350458
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(4R)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 70324406

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate (CID 91757646) is benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate is O=C(N[C@H]1CNC[C@@H]1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate?
The InChIKey is KZWUUEWPRQZDNF-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15FN2O2/c13-10-6-14-7-11(10)15-12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate?
benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate has a molecular weight of 238.26 g/mol, XLogP of 1.22, 3 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]carbamate is sourced from PubChem (CID 91757646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).