cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate

C9H14NO3- — CID 9442541

IUPACcis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate
SMILESCC(=O)N[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C9H15NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t7-,8+/m1/s1
InChIKeyXEWCXCCHQSUMHW-SFYZADRCSA-M
MW184.21 g/mol
LogP-0.57
Rot. Bonds2

About cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate

cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate (PubChem CID 9442541) has the molecular formula C9H14NO3- and a molecular weight of 184.21 g/mol. Its IUPAC name is cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate
PubChem CID9442541
Molecular FormulaC9H14NO3-
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Namecis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate
SMILESCC(=O)N[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C9H15NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t7-,8+/m1/s1
InChIKeyXEWCXCCHQSUMHW-SFYZADRCSA-M
XLogP-0.57
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-bromoacetyl)cyclohexyl]acetamide
CID 104701398
N-[(1R,2R)-2-hydroxycyclohexyl]acetamide;hydrochloride
CID 172759321
N-[(2R)-2-chlorocyclohexyl]acetamide
CID 18526491
N-[(1S,2S)-2-hydroxycycloheptyl]acetamide
CID 101001127
N-(5-acetamido-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)acetamide
CID 21439703
N-[(1S,2S)-2-[(1S,2S)-2-acetamidocyclohexyl]selanylcyclohexyl]acetamide
CID 10981236
N-[(1R,2S)-2-hydroxycyclopentyl]acetamide
CID 14988808
N-[(1S,2R)-2-ethylcyclohexyl]acetamide
CID 162400753
aluminum;cyclohexane-1,2-dicarboxylate;hydroxide
CID 90236478
N-(8-bicyclo[5.1.0]octanyl)acetamide
CID 130011496
N-[(1S,2S)-2-iodocyclopentyl]acetamide
CID 138652376
N-[(1S,2S)-2-ethylcycloheptyl]acetamide
CID 668218

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate (CID 9442541) is cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate is CC(=O)N[C@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate?
The InChIKey is XEWCXCCHQSUMHW-SFYZADRCSA-M. The full InChI is InChI=1S/C9H15NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t7-,8+/m1/s1.
What are the key properties of cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate?
cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate has a molecular weight of 184.21 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate is sourced from PubChem (CID 9442541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).