ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate

C13H23NO2 — CID 80547897

IUPACethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC1CCC(C)C1C
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)6-5-9-14-12-8-7-10(2)11(12)3/h5-6,10-12,14H,4,7-9H2,1-3H3/b6-5+
InChIKeyBGISWOAPXVABTC-AATRIKPKSA-N
MW225.33 g/mol
LogP2.13
Rot. Bonds5

About ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate

ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate (PubChem CID 80547897) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate
PubChem CID80547897
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC1CCC(C)C1C
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)6-5-9-14-12-8-7-10(2)11(12)3/h5-6,10-12,14H,4,7-9H2,1-3H3/b6-5+
InChIKeyBGISWOAPXVABTC-AATRIKPKSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-pent-2-enoate
CID 11332473
N-[(E)-3-chloroprop-2-enyl]-2,3-dimethylcyclopentan-1-amine
CID 107899997
N,N'-bis(2-methylcyclohexyl)methanediamine;diethyl (Z)-but-2-enedioate
CID 160878608
4-O-[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 11917647
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl 4-[(2,3-dimethylcyclopentyl)amino]-4-oxobutanoate
CID 64907131
ethyl (E)-4-(2-ethyl-5-methylpyrrolidin-1-yl)but-2-enoate
CID 83220261
2-[(2,3-dimethylcyclopentyl)amino]-N-propylacetamide
CID 64907846
ethyl hepta-2,4-dienoate
CID 54483010
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
2-[[(2,3-dimethylcyclopentyl)amino]methyl]prop-2-enoic acid
CID 103254779

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate (CID 80547897) is ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate is CCOC(=O)/C=C/CNC1CCC(C)C1C.
What is the InChIKey of ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate?
The InChIKey is BGISWOAPXVABTC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-16-13(15)6-5-9-14-12-8-7-10(2)11(12)3/h5-6,10-12,14H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate?
ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2,3-dimethylcyclopentyl)amino]but-2-enoate is sourced from PubChem (CID 80547897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).