(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide

C14H15ClFN3O3 — CID 70946245

IUPAC(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
SMILESC[C@H](O)[C@@H]1C(O)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1F
InChIInChI=1S/C14H15ClFN3O3/c1-7(20)13-10(21)4-5-19(13)14(22)18-9-3-2-8(6-17)11(15)12(9)16/h2-3,7,10,13,20-21H,4-5H2,1H3,(H,18,22)/t7-,10?,13+/m0/s1
InChIKeyBNCRTZHJCQJDLP-OOBOCGJCSA-N
MW327.74 g/mol
LogP1.70
Rot. Bonds2

About (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide

(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide (PubChem CID 70946245) has the molecular formula C14H15ClFN3O3 and a molecular weight of 327.74 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
PubChem CID70946245
Molecular FormulaC14H15ClFN3O3
Molecular Weight327.74 g/mol
Exact Mass327.08
IUPAC Name(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
SMILESC[C@H](O)[C@@H]1C(O)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1F
InChIInChI=1S/C14H15ClFN3O3/c1-7(20)13-10(21)4-5-19(13)14(22)18-9-3-2-8(6-17)11(15)12(9)16/h2-3,7,10,13,20-21H,4-5H2,1H3,(H,18,22)/t7-,10?,13+/m0/s1
InChIKeyBNCRTZHJCQJDLP-OOBOCGJCSA-N
XLogP1.70
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294
methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 59754269
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 59754306
3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 73009906
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781746
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82703835
4-[[(7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-yl]amino]-2-chloro-3-methylbenzonitrile;2,2,2-trifluoroacetic acid
CID 69018993
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide (CID 70946245) is (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide is C[C@H](O)[C@@H]1C(O)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1F.
What is the InChIKey of (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The InChIKey is BNCRTZHJCQJDLP-OOBOCGJCSA-N. The full InChI is InChI=1S/C14H15ClFN3O3/c1-7(20)13-10(21)4-5-19(13)14(22)18-9-3-2-8(6-17)11(15)12(9)16/h2-3,7,10,13,20-21H,4-5H2,1H3,(H,18,22)/t7-,10?,13+/m0/s1.
What are the key properties of (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide?
(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide has a molecular weight of 327.74 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70946245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).