cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid

C10H15NO3 — CID 95362904

IUPACcis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8H,1,3-6H2,(H,11,12)(H,13,14)/t7-,8+/m0/s1
InChIKeyGXXAZADXJZLGSY-JGVFFNPUSA-N
MW197.23 g/mol
LogP0.93
Rot. Bonds3

About cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 95362904) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID95362904
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namecis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8H,1,3-6H2,(H,11,12)(H,13,14)/t7-,8+/m0/s1
InChIKeyGXXAZADXJZLGSY-JGVFFNPUSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
N-cyclodecylprop-2-enamide
CID 18400354
[3-(prop-2-enoylamino)cyclohexyl]boronic acid
CID 89424460
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)prop-2-enamide
CID 20727724
N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 146109434
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
3-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 63042024
3-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 65066192
cis-(1S,3R)-3-methylcyclohexane-1-carboxylic acid;N-[(1S,3R)-3-methylcyclohexyl]acetamide
CID 158462495
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
5-prop-2-enoylcyclooctane-1-carboxylic acid
CID 155138380
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid (CID 95362904) is cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is C=CC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is GXXAZADXJZLGSY-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8H,1,3-6H2,(H,11,12)(H,13,14)/t7-,8+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(prop-2-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 95362904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).