4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

C18H24ClNO3 — CID 91716543

IUPAC4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H24ClNO3/c1-13(2)7-6-12-23-18(22)16-10-5-11-20(16)17(21)14-8-3-4-9-15(14)19/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3
InChIKeyXENZNEXYHOZGHW-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.92
Rot. Bonds6

About 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate

4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91716543) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91716543
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H24ClNO3/c1-13(2)7-6-12-23-18(22)16-10-5-11-20(16)17(21)14-8-3-4-9-15(14)19/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3
InChIKeyXENZNEXYHOZGHW-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]benzamide
CID 4422972
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
Ethyl 1-(3-chlorobenzoyl)azepane-4-carboxylate
CID 46948191
(2S,4S)-Methyl 4-(4-chlorobenzamido)-1-acetylpyrrolidine-2-carboxylate
CID 25147158
Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46942996
Ethyl 1-(3-chlorobenzoyl)-2-methylpiperidine-2-carboxylate
CID 46944032
Ethyl 1-(2-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49792277
(S)-methyl 1-benzoylpyrrolidine-2-carboxylate
CID 2712215
Methyl 1-benzoylpyrrolidine-2-carboxylate
CID 338198
2-Chloro-N-(5,5-dimethyl-2-oxooxolan-3-yl)benzene-1-carboximidic acid
CID 53718
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042460
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6446114

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate (CID 91716543) is 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is CC(C)CCCOC(=O)C1CCCN1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is XENZNEXYHOZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-13(2)7-6-12-23-18(22)16-10-5-11-20(16)17(21)14-8-3-4-9-15(14)19/h3-4,8-9,13,16H,5-7,10-12H2,1-2H3.
What are the key properties of 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate?
4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91716543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).