4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C17H21NO3 — CID 76993002

IUPAC4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(Cc1ccc(C)cc1)C1CC1
InChIInChI=1S/C17H21NO3/c1-11-4-6-14(7-5-11)10-18(15-8-9-15)16(19)12(2)13(3)17(20)21/h4-7,15H,8-10H2,1-3H3,(H,20,21)
InChIKeyCKYFYAWKZATASQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.91
Rot. Bonds5

About 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993002) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993002
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(Cc1ccc(C)cc1)C1CC1
InChIInChI=1S/C17H21NO3/c1-11-4-6-14(7-5-11)10-18(15-8-9-15)16(19)12(2)13(3)17(20)21/h4-7,15H,8-10H2,1-3H3,(H,20,21)
InChIKeyCKYFYAWKZATASQ-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-[(4-methylphenyl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60948626
(2S)-2-amino-N-cyclopropyl-N-[(4-methylphenyl)methyl]propanamide
CID 66568238
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)acetamide
CID 78814100
4-amino-5-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-oxopentanoic acid
CID 64890090
N-cyclopropyl-4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 32589817
2-amino-N-cyclopropyl-3,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 76895294
(2S)-2-amino-N-cyclopropyl-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 61165448
4-amino-N-cyclopropyl-2-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 80543130
(2S)-N-cyclopropyl-2-methyl-3-(methylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 97157102
N-cyclopropyl-N-[(4-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55149693
(3S,4S)-1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120849
4-acetyl-N-cyclopropyl-3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 32589793

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993002) is 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(Cc1ccc(C)cc1)C1CC1.
What is the InChIKey of 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is CKYFYAWKZATASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-4-6-14(7-5-11)10-18(15-8-9-15)16(19)12(2)13(3)17(20)21/h4-7,15H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).