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

C13H14N2O — CID 101115949

IUPAC(3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile
SMILESC[C@H]1C[C@](O)(c2ccccc2)C(N)=C1C#N
InChIInChI=1S/C13H14N2O/c1-9-7-13(16,12(15)11(9)8-14)10-5-3-2-4-6-10/h2-6,9,16H,7,15H2,1H3/t9-,13-/m0/s1
InChIKeyDQUMJDVUHZUDMJ-ZANVPECISA-N
MW214.27 g/mol
LogP1.65
Rot. Bonds1

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

(3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile (PubChem CID 101115949) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile
PubChem CID101115949
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile
SMILESC[C@H]1C[C@](O)(c2ccccc2)C(N)=C1C#N
InChIInChI=1S/C13H14N2O/c1-9-7-13(16,12(15)11(9)8-14)10-5-3-2-4-6-10/h2-6,9,16H,7,15H2,1H3/t9-,13-/m0/s1
InChIKeyDQUMJDVUHZUDMJ-ZANVPECISA-N
XLogP1.65
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5R)-2-amino-3-hydroxy-3-(4-methylphenyl)-5-phenylcyclopentene-1-carbonitrile
CID 10851061
(3S,5R)-2-amino-5-(2-chlorophenyl)-3-hydroxy-3-phenylcyclopentene-1-carbonitrile
CID 100913654
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carbonitrile
CID 6427547
(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806
(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile
CID 98085178
4-amino-2,2,6,6-tetramethyl-1-phenylcyclohexan-1-ol
CID 20692221
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
(2R,4S,5S)-2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-ol
CID 7208630
3-hydroxy-6-methyl-3,6-diphenyldioxane-4-carbonitrile
CID 15324080
(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol
CID 7068889
(1R,2S,5R)-2,5-dimethyl-1-phenylcyclohexan-1-ol
CID 124672757
trans-(1S,2R)-2,4,4-trimethyl-1-phenylcyclopentan-1-ol
CID 124681224

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile?
The IUPAC name of (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile (CID 101115949) is (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile.
What is the SMILES notation for (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile?
The canonical SMILES for (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile is C[C@H]1C[C@](O)(c2ccccc2)C(N)=C1C#N.
What is the InChIKey of (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile?
The InChIKey is DQUMJDVUHZUDMJ-ZANVPECISA-N. The full InChI is InChI=1S/C13H14N2O/c1-9-7-13(16,12(15)11(9)8-14)10-5-3-2-4-6-10/h2-6,9,16H,7,15H2,1H3/t9-,13-/m0/s1.
What are the key properties of (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile?
(3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile is sourced from PubChem (CID 101115949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).