cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate

C14H20NO3- — CID 7040088

IUPACcis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate
SMILESC=CCN(CC=C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C14H21NO3/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14(17)18/h3-4,11-12H,1-2,5-10H2,(H,17,18)/p-1/t11-,12+/m1/s1
InChIKeyJNHYWDRDQBIIOS-NEPJUHHUSA-M
MW250.32 g/mol
LogP0.74
Rot. Bonds6

About cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7040088) has the molecular formula C14H20NO3- and a molecular weight of 250.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID7040088
Molecular FormulaC14H20NO3-
Molecular Weight250.32 g/mol
Exact Mass250.14
IUPAC Namecis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate
SMILESC=CCN(CC=C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]
InChIInChI=1S/C14H21NO3/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14(17)18/h3-4,11-12H,1-2,5-10H2,(H,17,18)/p-1/t11-,12+/m1/s1
InChIKeyJNHYWDRDQBIIOS-NEPJUHHUSA-M
XLogP0.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate (CID 7040088) is cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate is C=CCN(CC=C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-].
What is the InChIKey of cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is JNHYWDRDQBIIOS-NEPJUHHUSA-M. The full InChI is InChI=1S/C14H21NO3/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14(17)18/h3-4,11-12H,1-2,5-10H2,(H,17,18)/p-1/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).