trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H21NO3 — CID 7040087

IUPACtrans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid
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)/t11-,12-/m0/s1
InChIKeyJNHYWDRDQBIIOS-RYUDHWBXSA-N
MW251.33 g/mol
LogP2.08
Rot. Bonds6

About trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 7040087) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID7040087
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametrans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid
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)/t11-,12-/m0/s1
InChIKeyJNHYWDRDQBIIOS-RYUDHWBXSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 7040087) is trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid is C=CCN(CC=C)C(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JNHYWDRDQBIIOS-RYUDHWBXSA-N. 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)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[bis(prop-2-enyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7040087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).