methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride

C13H16Cl2N2O3 — CID 119794128

IUPACmethyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)C2CCNC2)cc1Cl.Cl
InChIInChI=1S/C13H15ClN2O3.ClH/c1-19-13(18)10-3-2-9(6-11(10)14)16-12(17)8-4-5-15-7-8;/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17);1H
InChIKeyCJHNQASYNNIGNH-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride

methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride (PubChem CID 119794128) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
PubChem CID119794128
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Namemethyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)C2CCNC2)cc1Cl.Cl
InChIInChI=1S/C13H15ClN2O3.ClH/c1-19-13(18)10-3-2-9(6-11(10)14)16-12(17)8-4-5-15-7-8;/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17);1H
InChIKeyCJHNQASYNNIGNH-UHFFFAOYSA-N
XLogP2.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(methylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119742686
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 119747432
(3R)-N-(4-carbamoyl-3-chlorophenyl)piperidine-3-carboxamide
CID 81124281
N-[3-chloro-4-(dimethylamino)phenyl]pyrrolidine-3-carboxamide
CID 55151167
N-[3-chloro-4-(difluoromethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119676762
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
N-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 63006642
(3R)-N-(4-chloro-3-methoxyphenyl)piperidine-3-carboxamide
CID 107621709
N-(5-acetamido-2-chlorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119707641
methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate
CID 55149872
N-(4-acetamido-3-methoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119713245
methyl 2-fluoro-5-(piperidine-4-carbonylamino)benzoate
CID 43707540

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
The IUPAC name of methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride (CID 119794128) is methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride.
What is the SMILES notation for methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
The canonical SMILES for methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride is COC(=O)c1ccc(NC(=O)C2CCNC2)cc1Cl.Cl.
What is the InChIKey of methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
The InChIKey is CJHNQASYNNIGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3.ClH/c1-19-13(18)10-3-2-9(6-11(10)14)16-12(17)8-4-5-15-7-8;/h2-3,6,8,15H,4-5,7H2,1H3,(H,16,17);1H.
What are the key properties of methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride has a molecular weight of 319.19 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride is sourced from PubChem (CID 119794128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).