[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid

C11H12F2N2O2 — CID 71014519

IUPAC[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N2O2/c12-7-1-6(2-8(13)3-7)9-4-14-5-10(9)15-11(16)17/h1-3,9-10,14-15H,4-5H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyWYRVXMHHHYSZAO-VHSXEESVSA-N
MW242.22 g/mol
LogP1.29
Rot. Bonds2

About [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid

[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 71014519) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID71014519
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N2O2/c12-7-1-6(2-8(13)3-7)9-4-14-5-10(9)15-11(16)17/h1-3,9-10,14-15H,4-5H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyWYRVXMHHHYSZAO-VHSXEESVSA-N
XLogP1.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 71014411
[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
CID 71014533
propyl N-[4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 66715102
tert-butyl (3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylate
CID 165448511
3,5-difluoro-N-(4-methylpiperidin-3-yl)benzamide
CID 63326352
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
3-(3,5-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 106534590
[2-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamic acid
CID 138684995
1-(azetidin-3-yl)-2-(3,5-difluorophenyl)ethanone
CID 105411995
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 66691976
N-[4-(3-fluorophenyl)piperidin-3-yl]-2-methylprop-2-enamide
CID 165440649
2,2,2-trifluoro-N-[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]acetamide
CID 97184037

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 71014519) is [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is WYRVXMHHHYSZAO-VHSXEESVSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-7-1-6(2-8(13)3-7)9-4-14-5-10(9)15-11(16)17/h1-3,9-10,14-15H,4-5H2,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
[(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 242.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71014519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).