4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid

C11H19NO2 — CID 103237730

IUPAC4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1CCCC1)C(=O)O
InChIInChI=1S/C11H19NO2/c1-9(11(13)14)6-7-12-8-10-4-2-3-5-10/h6,10,12H,2-5,7-8H2,1H3,(H,13,14)
InChIKeyKJBLYNKCDWXYMW-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.80
Rot. Bonds5

About 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid

4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid (PubChem CID 103237730) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid
PubChem CID103237730
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1CCCC1)C(=O)O
InChIInChI=1S/C11H19NO2/c1-9(11(13)14)6-7-12-8-10-4-2-3-5-10/h6,10,12H,2-5,7-8H2,1H3,(H,13,14)
InChIKeyKJBLYNKCDWXYMW-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-pyrrolidin-3-ylpent-2-enoic acid
CID 53794150
(Z)-4-[[5-[[(Z)-3-carboxy-2-methylprop-2-enoyl]amino]-2-ethyl-4-methylpentyl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 59202437
4-(Heptylamino)-2-methylbut-2-enoic acid
CID 90918396
2-Methyl-4-(pentylamino)but-2-enoic acid
CID 90992572
4-(Hexylamino)-2-methylbut-2-enoic acid
CID 91289682
2-Methyl-4-(octylamino)but-2-enoic acid
CID 91417595
1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid
CID 142875993
4-(2-Ethylhexylamino)-3-methyl-4-oxobut-2-enoic acid
CID 173056744
(Z)-4-(butylamino)-2-methylbut-2-enoic acid
CID 21470582
(Z)-4-(2-cyclopentylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169068
4-(2-Cyclopentylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76210807
4-(Cyclopentylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991294

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid (CID 103237730) is 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid is CC(=CCNCC1CCCC1)C(=O)O.
What is the InChIKey of 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid?
The InChIKey is KJBLYNKCDWXYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(11(13)14)6-7-12-8-10-4-2-3-5-10/h6,10,12H,2-5,7-8H2,1H3,(H,13,14).
What are the key properties of 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid?
4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103237730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).