4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid

C11H18N2O3 — CID 61192492

IUPAC4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h2,8-9H,1,3-7H2,(H,14,15)(H2,12,13,16)
InChIKeyMIJPFHMRSKLSTJ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.12
Rot. Bonds4

About 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 61192492) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID61192492
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h2,8-9H,1,3-7H2,(H,14,15)(H2,12,13,16)
InChIKeyMIJPFHMRSKLSTJ-UHFFFAOYSA-N
XLogP1.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.12
H-Bond Donors ≤ 53
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 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 61192492) is 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid is C=CCNC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is MIJPFHMRSKLSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h2,8-9H,1,3-7H2,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61192492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).