N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide

C13H15ClF2N2O2 — CID 118341316

IUPACN-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](CO)c1cccc(Cl)c1F)C1CC(F)CN1
InChIInChI=1S/C13H15ClF2N2O2/c14-9-3-1-2-8(12(9)16)11(6-19)18-13(20)10-4-7(15)5-17-10/h1-3,7,10-11,17,19H,4-6H2,(H,18,20)/t7?,10?,11-/m0/s1
InChIKeyLPEGZCHSGVCKOY-KKOQCAIRSA-N
MW304.72 g/mol
LogP1.33
Rot. Bonds4

About N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide

N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118341316) has the molecular formula C13H15ClF2N2O2 and a molecular weight of 304.72 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118341316
Molecular FormulaC13H15ClF2N2O2
Molecular Weight304.72 g/mol
Exact Mass304.08
IUPAC NameN-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](CO)c1cccc(Cl)c1F)C1CC(F)CN1
InChIInChI=1S/C13H15ClF2N2O2/c14-9-3-1-2-8(12(9)16)11(6-19)18-13(20)10-4-7(15)5-17-10/h1-3,7,10-11,17,19H,4-6H2,(H,18,20)/t7?,10?,11-/m0/s1
InChIKeyLPEGZCHSGVCKOY-KKOQCAIRSA-N
XLogP1.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 114010288
2-(2-chloroanilino)-2-(3-chloro-2-fluorophenyl)ethanol
CID 114488475
2-(4-chloroanilino)-2-(3-chloro-2-fluorophenyl)ethanol
CID 114488490
2-(3-chloro-2-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 114488494
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(1S)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796725
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide
CID 130322552
N-[(1R)-1-(2-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 81378542
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 154800968

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide (CID 118341316) is N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@@H](CO)c1cccc(Cl)c1F)C1CC(F)CN1.
What is the InChIKey of N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LPEGZCHSGVCKOY-KKOQCAIRSA-N. The full InChI is InChI=1S/C13H15ClF2N2O2/c14-9-3-1-2-8(12(9)16)11(6-19)18-13(20)10-4-7(15)5-17-10/h1-3,7,10-11,17,19H,4-6H2,(H,18,20)/t7?,10?,11-/m0/s1.
What are the key properties of N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide?
N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 304.72 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118341316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).