ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate

C17H24N2O2 — CID 62353874

IUPACethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H24N2O2/c1-3-11-18-17(16(20)21-4-2)10-12-19(14-17)13-15-8-6-5-7-9-15/h3,5-9,18H,1,4,10-14H2,2H3
InChIKeyQFUHWUNEXLVUNP-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.97
Rot. Bonds7

About ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate

ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate (PubChem CID 62353874) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
PubChem CID62353874
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
SMILESC=CCNC1(C(=O)OCC)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H24N2O2/c1-3-11-18-17(16(20)21-4-2)10-12-19(14-17)13-15-8-6-5-7-9-15/h3,5-9,18H,1,4,10-14H2,2H3
InChIKeyQFUHWUNEXLVUNP-UHFFFAOYSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate 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 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate
CID 113225276
ethyl 1-methyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62976971
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-(prop-2-enylamino)cyclopropane-1-carboxylate
CID 103439526
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 4-(methylamino)-1-(2-phenylethyl)piperidine-4-carboxylate
CID 60791020
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118
ethyl 4-anilino-1-ethylpiperidine-4-carboxylate
CID 60992582
4-(aminomethyl)-1-benzyl-N-prop-2-enylpiperidin-4-amine
CID 65382815

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate (CID 62353874) is ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate is C=CCNC1(C(=O)OCC)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
The InChIKey is QFUHWUNEXLVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-11-18-17(16(20)21-4-2)10-12-19(14-17)13-15-8-6-5-7-9-15/h3,5-9,18H,1,4,10-14H2,2H3.
What are the key properties of ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate?
ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 62353874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).