(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid

C10H18O2 — CID 178159874

IUPAC(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
SMILESC[C@@H]1CCC[C@H]([C@H](C)C(=O)O)C1
InChIInChI=1S/C10H18O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t7-,8+,9+/m1/s1
InChIKeyBGPAVAOBLHLBRB-VGMNWLOBSA-N
MW170.25 g/mol
LogP2.53
Rot. Bonds2

About (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid

(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid (PubChem CID 178159874) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
PubChem CID178159874
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
SMILESC[C@@H]1CCC[C@H]([C@H](C)C(=O)O)C1
InChIInChI=1S/C10H18O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t7-,8+,9+/m1/s1
InChIKeyBGPAVAOBLHLBRB-VGMNWLOBSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-3-(3-methylbut-3-en-2-yl)cyclohexane
CID 139213261
2-(3-methoxycyclohexyl)propanoic acid
CID 79418099
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
2-propanoyloxyethyl 2-(3-methylcyclohexyl)propanoate
CID 142609759
(2R)-2-(4-methylcyclohexyl)propanoic acid
CID 96631531
2-amino-2-(3-methylcyclohexyl)acetamide
CID 64990710
(1S)-1-[(1S,3S)-3-methylcyclohexyl]ethanamine
CID 124508943
1-(3-methylcyclohexyl)ethanamine
CID 54595475
2-methyl-3-[methyl-(3-methylcyclohexyl)amino]butanoic acid
CID 79407617
4-methyl-1-[(3R)-3-methylcyclohexyl]pentan-1-ol
CID 142020091
(2R)-2-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 78972462
2-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 61198953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid?
The IUPAC name of (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid (CID 178159874) is (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid is C[C@@H]1CCC[C@H]([C@H](C)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid?
The InChIKey is BGPAVAOBLHLBRB-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t7-,8+,9+/m1/s1.
What are the key properties of (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid?
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid is sourced from PubChem (CID 178159874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).