(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate

C12H23NO3 — CID 107825403

IUPAC(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate
SMILESCC1CCC(OC(=O)[C@H](N)CCO)CC1C
InChIInChI=1S/C12H23NO3/c1-8-3-4-10(7-9(8)2)16-12(15)11(13)5-6-14/h8-11,14H,3-7,13H2,1-2H3/t8?,9?,10?,11-/m1/s1
InChIKeyBRTGNVSYIRJVSC-AHELAYONSA-N
MW229.32 g/mol
LogP1.06
Rot. Bonds4

About (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate

(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate (PubChem CID 107825403) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate
PubChem CID107825403
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate
SMILESCC1CCC(OC(=O)[C@H](N)CCO)CC1C
InChIInChI=1S/C12H23NO3/c1-8-3-4-10(7-9(8)2)16-12(15)11(13)5-6-14/h8-11,14H,3-7,13H2,1-2H3/t8?,9?,10?,11-/m1/s1
InChIKeyBRTGNVSYIRJVSC-AHELAYONSA-N
XLogP1.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983557
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100
3-amino-2-(3,4-dimethylcyclohexyl)oxybutan-1-ol
CID 64898525
(3,4-dimethylcyclohexyl) 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 64745914
(3-methylcyclohexyl) 2-aminopentanoate
CID 61302315
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
(3-methylcyclohexyl) (2R)-2-amino-3-hydroxypropanoate
CID 80751175
(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate
CID 61304500
cyclopentyl 2-aminopentanoate
CID 61278203
cyclopropylmethyl 2-amino-4-hydroxybutanoate
CID 61243530
(2,6-dimethyloxan-4-yl) (2R)-2-aminopentanoate
CID 107565799

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate (CID 107825403) is (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate is CC1CCC(OC(=O)[C@H](N)CCO)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate?
The InChIKey is BRTGNVSYIRJVSC-AHELAYONSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8-3-4-10(7-9(8)2)16-12(15)11(13)5-6-14/h8-11,14H,3-7,13H2,1-2H3/t8?,9?,10?,11-/m1/s1.
What are the key properties of (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate?
(3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) (2R)-2-amino-4-hydroxybutanoate is sourced from PubChem (CID 107825403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).