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

C13H17FN2O2 — CID 118798402

IUPACbenzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate
SMILESO=C(NCC1(F)CCNC1)OCc1ccccc1
InChIInChI=1S/C13H17FN2O2/c14-13(6-7-15-9-13)10-16-12(17)18-8-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,17)
InChIKeyIVWWUUKEBHFDIJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.61
Rot. Bonds4

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

benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate (PubChem CID 118798402) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate
PubChem CID118798402
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namebenzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate
SMILESO=C(NCC1(F)CCNC1)OCc1ccccc1
InChIInChI=1S/C13H17FN2O2/c14-13(6-7-15-9-13)10-16-12(17)18-8-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,17)
InChIKeyIVWWUUKEBHFDIJ-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-[(3-methylazetidin-3-yl)methyl]carbamate;hydrochloride
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benzyl N-[(1-aminocycloheptyl)methyl]carbamate
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benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate
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benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine
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benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
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benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate (CID 118798402) is benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate is O=C(NCC1(F)CCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate?
The InChIKey is IVWWUUKEBHFDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-13(6-7-15-9-13)10-16-12(17)18-8-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,17).
What are the key properties of benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate?
benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate has a molecular weight of 252.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate is sourced from PubChem (CID 118798402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).