methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate

C14H17ClN2O3 — CID 63139636

IUPACmethyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C1(C)CCNC1
InChIInChI=1S/C14H17ClN2O3/c1-14(5-6-16-8-14)13(19)17-11-7-9(15)3-4-10(11)12(18)20-2/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,19)
InChIKeyAVGGDVLSVGMHBI-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate

methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate (PubChem CID 63139636) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate
PubChem CID63139636
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C1(C)CCNC1
InChIInChI=1S/C14H17ClN2O3/c1-14(5-6-16-8-14)13(19)17-11-7-9(15)3-4-10(11)12(18)20-2/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,19)
InChIKeyAVGGDVLSVGMHBI-UHFFFAOYSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63138625
4-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131872
N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63139685
N-(5-chloro-2-methoxyphenyl)-4-methylpiperidine-4-carboxamide
CID 55179477
N-(4-chloro-2-fluorophenyl)-4-methylpiperidine-4-carboxamide
CID 63121680
methyl 2-[(4-methylpiperidine-4-carbonyl)amino]benzoate
CID 63121892
5-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131916
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
N-(5-bromo-2-chlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141919
N-(5-acetamido-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119705037
N-(5-carbamoyl-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119727613
N-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63142327

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate (CID 63139636) is methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)C1(C)CCNC1.
What is the InChIKey of methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate?
The InChIKey is AVGGDVLSVGMHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-14(5-6-16-8-14)13(19)17-11-7-9(15)3-4-10(11)12(18)20-2/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate?
methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate has a molecular weight of 296.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 63139636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).