ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate

C15H21NO2 — CID 143016205

IUPACethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CC2=CC=CCC=C2)C1
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)14-9-10-16(12-14)11-13-7-5-3-4-6-8-13/h3,5-8,14H,2,4,9-12H2,1H3
InChIKeyNTRLSCCPADMHMD-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.31
Rot. Bonds4

About ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate

ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 143016205) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID143016205
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CC2=CC=CCC=C2)C1
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)14-9-10-16(12-14)11-13-7-5-3-4-6-8-13/h3,5-8,14H,2,4,9-12H2,1H3
InChIKeyNTRLSCCPADMHMD-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)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-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate
CID 151996318
ethyl 1-(2-amino-2-oxoethyl)pyrrolidine-3-carboxylate
CID 175556675
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
CID 81338545

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate (CID 143016205) is ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(CC2=CC=CCC=C2)C1.
What is the InChIKey of ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is NTRLSCCPADMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-18-15(17)14-9-10-16(12-14)11-13-7-5-3-4-6-8-13/h3,5-8,14H,2,4,9-12H2,1H3.
What are the key properties of ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate?
ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 143016205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).