(2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol

C21H27NO4 — CID 11610127

IUPAC(2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol
SMILESO=C(O)[C@H](O)c1ccccc1.O[C@H]1CCCC[C@@H]1NCc1ccccc1
InChIInChI=1S/C13H19NO.C8H8O3/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6-7,12-15H,4-5,8-10H2;1-5,7,9H,(H,10,11)/t12-,13-;7-/m01/s1
InChIKeyIMVNPTTWISCOBD-DPYVBRNHSA-N
MW357.45 g/mol
LogP2.88
Rot. Bonds5

About (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol

(2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol (PubChem CID 11610127) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol
PubChem CID11610127
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol
SMILESO=C(O)[C@H](O)c1ccccc1.O[C@H]1CCCC[C@@H]1NCc1ccccc1
InChIInChI=1S/C13H19NO.C8H8O3/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6-7,12-15H,4-5,8-10H2;1-5,7,9H,(H,10,11)/t12-,13-;7-/m01/s1
InChIKeyIMVNPTTWISCOBD-DPYVBRNHSA-N
XLogP2.88
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
2-[4-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]phenyl]benzoic acid
CID 110097453
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 131856617
trans-(1R,2R)-2-[(4-propan-2-ylphenyl)methylamino]cyclohexan-1-ol
CID 104923295
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
2-[(4-methylphenyl)methylamino]cyclohexan-1-ol
CID 60714627
2-[(4-ethylphenyl)methylamino]cyclohexan-1-ol
CID 60612614
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
cyclopentanecarbaldehyde;2-hydroxy-2-phenylacetic acid
CID 87781655
2-[(4-chlorophenyl)methylamino]cycloheptan-1-ol
CID 60901146

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol?
The IUPAC name of (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol (CID 11610127) is (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol.
What is the SMILES notation for (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol?
The canonical SMILES for (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol is O=C(O)[C@H](O)c1ccccc1.O[C@H]1CCCC[C@@H]1NCc1ccccc1.
What is the InChIKey of (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol?
The InChIKey is IMVNPTTWISCOBD-DPYVBRNHSA-N. The full InChI is InChI=1S/C13H19NO.C8H8O3/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6-7,12-15H,4-5,8-10H2;1-5,7,9H,(H,10,11)/t12-,13-;7-/m01/s1.
What are the key properties of (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol?
(2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol has a molecular weight of 357.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-phenylacetic acid;trans-(1S,2S)-2-(benzylamino)cyclohexan-1-ol is sourced from PubChem (CID 11610127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).