3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid

C13H22N2O3 — CID 122016649

IUPAC3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid
SMILESC=CCC1(CNC(=O)NCCC(=O)O)CCCC1
InChIInChI=1S/C13H22N2O3/c1-2-6-13(7-3-4-8-13)10-15-12(18)14-9-5-11(16)17/h2H,1,3-10H2,(H,16,17)(H2,14,15,18)
InChIKeyZBLDHJXZBGBOLE-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.90
Rot. Bonds7

About 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid

3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid (PubChem CID 122016649) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid
PubChem CID122016649
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid
SMILESC=CCC1(CNC(=O)NCCC(=O)O)CCCC1
InChIInChI=1S/C13H22N2O3/c1-2-6-13(7-3-4-8-13)10-15-12(18)14-9-5-11(16)17/h2H,1,3-10H2,(H,16,17)(H2,14,15,18)
InChIKeyZBLDHJXZBGBOLE-UHFFFAOYSA-N
XLogP1.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(2-methoxyethyl)cyclohexyl]methylcarbamoylamino]propanoic acid
CID 122010715
4-[[1-(2-hydroxyethyl)cyclopentyl]methylcarbamoylamino]butanoic acid
CID 122023043
4-[(1-propylcyclobutyl)methylcarbamoylamino]butanoic acid
CID 122006389
3-[(1-hydroxy-2-methylcyclopentyl)methylcarbamoylamino]propanoic acid
CID 122018869
3-[[1-(4-bromophenyl)cyclopentyl]methylcarbamoylamino]propanoic acid
CID 122003095
4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
CID 122023208
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737
1,1-bis(prop-2-enyl)cycloheptane
CID 90742385
3-[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylcarbamoylamino]propanoic acid
CID 122017314
methyl 2-(1-prop-2-enylcyclohexyl)acetate
CID 67656256
N-methyl-1-(1-prop-2-enylcyclobutyl)methanamine
CID 130672837
3-[(2-amino-2-oxoethyl)carbamoylamino]propanoic acid
CID 14949739

Frequently Asked Questions

What is the IUPAC name of 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid (CID 122016649) is 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid is C=CCC1(CNC(=O)NCCC(=O)O)CCCC1.
What is the InChIKey of 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid?
The InChIKey is ZBLDHJXZBGBOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-6-13(7-3-4-8-13)10-15-12(18)14-9-5-11(16)17/h2H,1,3-10H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid?
3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-prop-2-enylcyclopentyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122016649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).