propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C18H18ClNO3 — CID 13486977

IUPACpropan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCC(C)OC(=O)C1CCn2c(C(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C18H18ClNO3/c1-11(2)23-18(22)14-8-9-20-15(14)6-7-16(20)17(21)12-4-3-5-13(19)10-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyAWLQEDNFEHDUCU-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.81
Rot. Bonds4

About propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 13486977) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID13486977
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Namepropan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCC(C)OC(=O)C1CCn2c(C(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C18H18ClNO3/c1-11(2)23-18(22)14-8-9-20-15(14)6-7-16(20)17(21)12-4-3-5-13(19)10-12/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyAWLQEDNFEHDUCU-UHFFFAOYSA-N
XLogP3.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-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

methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333082
methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 20528140
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983
5-(3-fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487035
5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 23333131
5-benzoyl-N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861314
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
5-benzoyl-N-(2-bromo-4-methylphenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861336
5-benzoyl-N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861319
5-benzoyl-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861285
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one
CID 102727237
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 13486977) is propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is CC(C)OC(=O)C1CCn2c(C(=O)c3cccc(Cl)c3)ccc21.
What is the InChIKey of propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is AWLQEDNFEHDUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-11(2)23-18(22)14-8-9-20-15(14)6-7-16(20)17(21)12-4-3-5-13(19)10-12/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 13486977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).