(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile

C15H21NO2 — CID 10800518

IUPAC(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
SMILESCC(C)[C@](C#N)(CC[C@@H](O)CO)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(2)15(11-16,9-8-14(18)10-17)13-6-4-3-5-7-13/h3-7,12,14,17-18H,8-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyAVFPYZYUJZRZMJ-HUUCEWRRSA-N
MW247.34 g/mol
LogP2.24
Rot. Bonds6

About (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile

(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile (PubChem CID 10800518) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
PubChem CID10800518
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
SMILESCC(C)[C@](C#N)(CC[C@@H](O)CO)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-12(2)15(11-16,9-8-14(18)10-17)13-6-4-3-5-7-13/h3-7,12,14,17-18H,8-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyAVFPYZYUJZRZMJ-HUUCEWRRSA-N
XLogP2.24
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-cyano-4-methyl-3-phenylpentyl)boronic acid
CID 154145490
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
CID 22443910
5-[bis(1-phenylethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylhexanenitrile
CID 70242256
4-cyano-4-(4-fluorophenyl)-5-methylhexanoic acid
CID 18759266
(2R)-2-[(2R)-pentan-2-yl]-2-phenylpentanedinitrile
CID 125496779
2-hydroxy-5-methyl-2-phenylhexanenitrile
CID 162405988
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 21181352
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
CID 117059933

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile?
The IUPAC name of (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile (CID 10800518) is (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile.
What is the SMILES notation for (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile?
The canonical SMILES for (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile is CC(C)[C@](C#N)(CC[C@@H](O)CO)c1ccccc1.
What is the InChIKey of (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile?
The InChIKey is AVFPYZYUJZRZMJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(2)15(11-16,9-8-14(18)10-17)13-6-4-3-5-7-13/h3-7,12,14,17-18H,8-10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile?
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile has a molecular weight of 247.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 10800518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).