methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate

C13H14ClNO3 — CID 155961213

IUPACmethyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-8-9(4-5-11(10)14)12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUOPBXDFXHVLIOT-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.36
Rot. Bonds2

About methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate

methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate (PubChem CID 155961213) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
PubChem CID155961213
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-8-9(4-5-11(10)14)12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUOPBXDFXHVLIOT-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
methyl 2-amino-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxylate
CID 175275086
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate
CID 109241274
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate
CID 118772454
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate (CID 155961213) is methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate is COC(=O)c1cc(C(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate?
The InChIKey is UOPBXDFXHVLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)10-8-9(4-5-11(10)14)12(16)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate?
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate has a molecular weight of 267.71 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate is sourced from PubChem (CID 155961213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).