(3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile

C18H15ClN2O — CID 100913654

IUPAC(3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile
SMILESN#CC1=C(N)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O/c19-16-9-5-4-8-13(16)14-10-18(22,17(21)15(14)11-20)12-6-2-1-3-7-12/h1-9,14,22H,10,21H2/t14-,18-/m0/s1
InChIKeyYWIUGAJWKIOQTC-KSSFIOAISA-N
MW310.78 g/mol
LogP3.45
Rot. Bonds2

About (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile

(3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile (PubChem CID 100913654) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile.

Molecular Properties

Compound Name(3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile
PubChem CID100913654
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name(3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile
SMILESN#CC1=C(N)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H15ClN2O/c19-16-9-5-4-8-13(16)14-10-18(22,17(21)15(14)11-20)12-6-2-1-3-7-12/h1-9,14,22H,10,21H2/t14-,18-/m0/s1
InChIKeyYWIUGAJWKIOQTC-KSSFIOAISA-N
XLogP3.45
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile
CID 101115949
(3R,5R)-2-amino-3-hydroxy-3-(4-methylphenyl)-5-phenylcyclopentene-1-carbonitrile
CID 10851061
(4S)-4-(2-chlorophenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 789546
dimethyl 2-amino-3-cyano-4-naphthalen-1-ylcyclopent-2-ene-1,1-dicarboxylate
CID 102498568
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 845750
[(1R,2R)-1-(aminomethyl)-2-(2-chlorophenyl)cyclopropyl]methanol
CID 95002734
(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 903650
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
2,6-diamino-4-(2-chlorophenyl)-1-propyl-4H-pyridine-3,5-dicarbonitrile
CID 122217476
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1388320

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile?
The IUPAC name of (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile (CID 100913654) is (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile.
What is the SMILES notation for (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile?
The canonical SMILES for (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile is N#CC1=C(N)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1Cl.
What is the InChIKey of (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile?
The InChIKey is YWIUGAJWKIOQTC-KSSFIOAISA-N. The full InChI is InChI=1S/C18H15ClN2O/c19-16-9-5-4-8-13(16)14-10-18(22,17(21)15(14)11-20)12-6-2-1-3-7-12/h1-9,14,22H,10,21H2/t14-,18-/m0/s1.
What are the key properties of (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile?
(3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile has a molecular weight of 310.78 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile is sourced from PubChem (CID 100913654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).