cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide

C17H31NO3 — CID 158462495

IUPACcis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@H]1CCC[C@@H](C)C1.C[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C9H17NO.C8H14O2/c1-7-4-3-5-9(6-7)10-8(2)11;1-6-3-2-4-7(5-6)8(9)10/h7,9H,3-6H2,1-2H3,(H,10,11);6-7H,2-5H2,1H3,(H,9,10)/t7-,9+;6-,7+/m11/s1
InChIKeyHFISUFPBUWGRNH-PJMRNMTHSA-N
MW297.44 g/mol
LogP3.60
Rot. Bonds2

About cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide

cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide (PubChem CID 158462495) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide
PubChem CID158462495
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namecis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide
SMILESCC(=O)N[C@H]1CCC[C@@H](C)C1.C[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C9H17NO.C8H14O2/c1-7-4-3-5-9(6-7)10-8(2)11;1-6-3-2-4-7(5-6)8(9)10/h7,9H,3-6H2,1-2H3,(H,10,11);6-7H,2-5H2,1H3,(H,9,10)/t7-,9+;6-,7+/m11/s1
InChIKeyHFISUFPBUWGRNH-PJMRNMTHSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3S)-3-methylcyclohexyl]acetamide
CID 143244343
ethane;N-(3-methylcyclohexyl)acetamide
CID 156753874
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
cis-(1R,3S)-3-acetamidocyclopentane-1-carboxylic acid
CID 106320767
(3-methylcyclohexyl)carbamic acid
CID 67410451
N-(3,6-dimethylcycloheptyl)acetamide
CID 89468976
3-[[methyl-(3-methylcyclohexyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63043737
(3-methylcycloheptyl)carbamic acid
CID 143291001
3-[(3-methylcyclohexyl)amino]-3-oxopropanoic acid
CID 62229888
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
3-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044575
3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63999198

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide?
The IUPAC name of cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide (CID 158462495) is cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide.
What is the SMILES notation for cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide?
The canonical SMILES for cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide is CC(=O)N[C@H]1CCC[C@@H](C)C1.C[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide?
The InChIKey is HFISUFPBUWGRNH-PJMRNMTHSA-N. The full InChI is InChI=1S/C9H17NO.C8H14O2/c1-7-4-3-5-9(6-7)10-8(2)11;1-6-3-2-4-7(5-6)8(9)10/h7,9H,3-6H2,1-2H3,(H,10,11);6-7H,2-5H2,1H3,(H,9,10)/t7-,9+;6-,7+/m11/s1.
What are the key properties of cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide?
cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide has a molecular weight of 297.44 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide is sourced from PubChem (CID 158462495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).