methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride

C15H21ClN2O5 — CID 119677781

IUPACmethyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCNC1.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-20-12-6-10(15(19)22-3)11(7-13(12)21-2)17-14(18)9-4-5-16-8-9;/h6-7,9,16H,4-5,8H2,1-3H3,(H,17,18);1H
InChIKeyGAJKXRFKVCHTIM-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.46
Rot. Bonds5

About methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride

methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride (PubChem CID 119677781) has the molecular formula C15H21ClN2O5 and a molecular weight of 344.80 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
PubChem CID119677781
Molecular FormulaC15H21ClN2O5
Molecular Weight344.80 g/mol
Exact Mass344.11
IUPAC Namemethyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCNC1.Cl
InChIInChI=1S/C15H20N2O5.ClH/c1-20-12-6-10(15(19)22-3)11(7-13(12)21-2)17-14(18)9-4-5-16-8-9;/h6-7,9,16H,4-5,8H2,1-3H3,(H,17,18);1H
InChIKeyGAJKXRFKVCHTIM-UHFFFAOYSA-N
XLogP1.46
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4,5-dimethoxy-2-(piperidine-3-carbonylamino)benzoate;hydrochloride
CID 119265013
N-(2-fluoro-4,5-dimethoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119778132
methyl 5-methyl-2-(pyrrolidine-3-carbonylamino)benzoate
CID 55149872
N-(2-methoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119670539
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
N-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119761624
N-(4,5-dimethoxy-2-methylphenyl)piperidine-3-carboxamide
CID 43708041
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119794128
N-(4-acetamido-3-methoxyphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119713245
N-(5-bromo-2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63006028
N-(5-chloro-2,4-dimethoxyphenyl)piperidine-3-carboxamide;hydrochloride
CID 119265918

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
The IUPAC name of methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride (CID 119677781) is methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride.
What is the SMILES notation for methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
The canonical SMILES for methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride is COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCNC1.Cl.
What is the InChIKey of methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
The InChIKey is GAJKXRFKVCHTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5.ClH/c1-20-12-6-10(15(19)22-3)11(7-13(12)21-2)17-14(18)9-4-5-16-8-9;/h6-7,9,16H,4-5,8H2,1-3H3,(H,17,18);1H.
What are the key properties of methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride?
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride is sourced from PubChem (CID 119677781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).