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

C9H15NO2 — CID 103231137

IUPAC4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1CC1)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)4-5-10-6-8-2-3-8/h4,8,10H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyOJMNUXMMPNPPGB-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds5

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

4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid (PubChem CID 103231137) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
PubChem CID103231137
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNCC1CC1)C(=O)O
InChIInChI=1S/C9H15NO2/c1-7(9(11)12)4-5-10-6-8-2-3-8/h4,8,10H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyOJMNUXMMPNPPGB-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.02
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-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
2-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261896
2-Methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
CID 106215333
2-Methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
CID 106294419
(E)-5-(ethylamino)-2-methylpent-2-enoic acid
CID 23065070
(E)-5-(butylamino)-2-methylpent-2-enoic acid
CID 23143933
(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid
CID 39847578
4-(Butylamino)but-2-enoic acid
CID 54268400
4-(Tert-butylamino)-2-methylbut-2-enoic acid
CID 57220833
5-(Butylamino)-2-methylpent-2-enoic acid
CID 57301551
5-(Ethylamino)-2-methylpent-2-enoic acid
CID 57312204
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid (CID 103231137) is 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid is CC(=CCNCC1CC1)C(=O)O.
What is the InChIKey of 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid?
The InChIKey is OJMNUXMMPNPPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(9(11)12)4-5-10-6-8-2-3-8/h4,8,10H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid?
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103231137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).