tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate

C17H22ClNO2 — CID 76800293

IUPACtert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3
InChIKeyYFLCVNGGUGWYEF-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 76800293) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID76800293
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Nametert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3
InChIKeyYFLCVNGGUGWYEF-UHFFFAOYSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-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

tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl (4S)-4-[2-(3-chlorophenyl)ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68714273
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
CID 10711993
tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
CID 67318790
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate (CID 76800293) is tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C=Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is YFLCVNGGUGWYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76800293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).