methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate

C15H18ClNO3 — CID 107098503

IUPACmethyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cccc(Cl)c2C)CC1C
InChIInChI=1S/C15H18ClNO3/c1-9-7-17(8-12(9)15(19)20-3)14(18)11-5-4-6-13(16)10(11)2/h4-6,9,12H,7-8H2,1-3H3
InChIKeyHBOVZNSRVRORRQ-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.53
Rot. Bonds2

About methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 107098503) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID107098503
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namemethyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2cccc(Cl)c2C)CC1C
InChIInChI=1S/C15H18ClNO3/c1-9-7-17(8-12(9)15(19)20-3)14(18)11-5-4-6-13(16)10(11)2/h4-6,9,12H,7-8H2,1-3H3
InChIKeyHBOVZNSRVRORRQ-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984224
methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 122139680
methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 107519170
methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 105381419
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
(3-chloro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 107098081
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 107108447
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
methyl (3S,4R)-3-methyl-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
CID 99859108

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate (CID 107098503) is methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(C(=O)c2cccc(Cl)c2C)CC1C.
What is the InChIKey of methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is HBOVZNSRVRORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9-7-17(8-12(9)15(19)20-3)14(18)11-5-4-6-13(16)10(11)2/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 107098503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).