[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid

C13H16F2N2O2 — CID 123621507

IUPAC[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c1-2-17(13(18)19)12-7-16-6-9(12)8-3-4-10(14)11(15)5-8/h3-5,9,12,16H,2,6-7H2,1H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyHWTFZRVNQKHQFS-JOYOIKCWSA-N
MW270.28 g/mol
LogP2.02
Rot. Bonds3

About [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123621507) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123621507
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O2/c1-2-17(13(18)19)12-7-16-6-9(12)8-3-4-10(14)11(15)5-8/h3-5,9,12,16H,2,6-7H2,1H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyHWTFZRVNQKHQFS-JOYOIKCWSA-N
XLogP2.02
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl N-[(3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 70892372
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123780917
2-methoxyethyl-[(3S)-4-phenylpyrrolidin-3-yl]carbamic acid
CID 90156268
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
[(3S,4R)-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 141373128
(3S,4R)-N-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine
CID 67249530
[(3R,4S)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-ethylcarbamic acid
CID 123135934
4-chloro-N-[3-(4-chloro-3-fluorophenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68870525
(4-fluorophenyl) N-[4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 76753211
tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 71272003
N-[(4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
CID 143913097
(6S)-3-cyclopropyl-6-(3,4-difluorophenyl)-N,N-diethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 9087142

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid (CID 123621507) is [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is HWTFZRVNQKHQFS-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-2-17(13(18)19)12-7-16-6-9(12)8-3-4-10(14)11(15)5-8/h3-5,9,12,16H,2,6-7H2,1H3,(H,18,19)/t9-,12+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 270.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123621507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).