(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid

C10H16O4 — CID 10774396

IUPAC(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)CCC[C@@H]1C
InChIInChI=1S/C10H16O4/c1-6-4-3-5-7(9(11)12)8(6)10(13)14-2/h6-8H,3-5H2,1-2H3,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeyKPLUOXKCGWTKOY-BIIVOSGPSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds2

About (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid

(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid (PubChem CID 10774396) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
PubChem CID10774396
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)CCC[C@@H]1C
InChIInChI=1S/C10H16O4/c1-6-4-3-5-7(9(11)12)8(6)10(13)14-2/h6-8H,3-5H2,1-2H3,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeyKPLUOXKCGWTKOY-BIIVOSGPSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 46899996
2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141267405
2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
CID 142429288
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2,3-bis(methoxycarbonyl)cyclohexane-1-sulfonic acid
CID 134222553
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
2-methylcyclooctane-1-carboxylic acid
CID 21039885
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid (CID 10774396) is (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid is COC(=O)[C@H]1[C@@H](C(=O)O)CCC[C@@H]1C.
What is the InChIKey of (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is KPLUOXKCGWTKOY-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H16O4/c1-6-4-3-5-7(9(11)12)8(6)10(13)14-2/h6-8H,3-5H2,1-2H3,(H,11,12)/t6-,7-,8+/m0/s1.
What are the key properties of (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid?
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 10774396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).