benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate

C14H18F2N2O3 — CID 70796514

IUPACbenzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate
SMILESO=C(NC1(C(F)(F)CO)CCNC1)OCc1ccccc1
InChIInChI=1S/C14H18F2N2O3/c15-14(16,10-19)13(6-7-17-9-13)18-12(20)21-8-11-4-2-1-3-5-11/h1-5,17,19H,6-10H2,(H,18,20)
InChIKeyJCANLNXBEXAAOP-UHFFFAOYSA-N
MW300.30 g/mol
LogP1.27
Rot. Bonds5

About benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate

benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate (PubChem CID 70796514) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.30 g/mol. Its IUPAC name is benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate
PubChem CID70796514
Molecular FormulaC14H18F2N2O3
Molecular Weight300.30 g/mol
Exact Mass300.13
IUPAC Namebenzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate
SMILESO=C(NC1(C(F)(F)CO)CCNC1)OCc1ccccc1
InChIInChI=1S/C14H18F2N2O3/c15-14(16,10-19)13(6-7-17-9-13)18-12(20)21-8-11-4-2-1-3-5-11/h1-5,17,19H,6-10H2,(H,18,20)
InChIKeyJCANLNXBEXAAOP-UHFFFAOYSA-N
XLogP1.27
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3-fluoropyrrolidin-3-yl)methyl]carbamate
CID 118798402
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
tert-butyl 3-(1,1-difluoro-2-hydroxyethyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl 3-(1,1-difluoroprop-2-enyl)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 157056475
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate;hydrochloride
CID 134819032
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-[[(4R)-4-hydroxyazepan-4-yl]methyl]carbamate
CID 125117285
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl carbonochloridate;(3S)-3-fluoro-3-methylpyrrolidine
CID 158673832

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate (CID 70796514) is benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate is O=C(NC1(C(F)(F)CO)CCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is JCANLNXBEXAAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c15-14(16,10-19)13(6-7-17-9-13)18-12(20)21-8-11-4-2-1-3-5-11/h1-5,17,19H,6-10H2,(H,18,20).
What are the key properties of benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate?
benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 300.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70796514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).