methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate

C13H19ClN2O3 — CID 55006063

IUPACmethyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate
SMILESCCn1cc(Cl)cc1C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C13H19ClN2O3/c1-4-16-9-10(14)8-11(16)13(18)15(2)7-5-6-12(17)19-3/h8-9H,4-7H2,1-3H3
InChIKeyQYZKJQBWZNBVHA-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.19
Rot. Bonds6

About methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate

methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate (PubChem CID 55006063) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate
PubChem CID55006063
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Namemethyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate
SMILESCCn1cc(Cl)cc1C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C13H19ClN2O3/c1-4-16-9-10(14)8-11(16)13(18)15(2)7-5-6-12(17)19-3/h8-9H,4-7H2,1-3H3
InChIKeyQYZKJQBWZNBVHA-UHFFFAOYSA-N
XLogP2.19
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
CID 60954961
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-methylamino]propanoic acid
CID 60989894
methyl 3-[(4-chloro-1-propylpyrrole-2-carbonyl)-ethylamino]propanoate
CID 61010166
methyl 2-[(4-chloro-1-ethylpyrrole-2-carbonyl)-cyclopentylamino]acetate
CID 115535669
methyl 4-[methyl-(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 55006160
4-amino-1-ethyl-N-(3-methoxypropyl)-N-methylpyrrole-2-carboxamide
CID 62984457
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
N-[(4-bromophenyl)methyl]-4-chloro-1-ethyl-N-methylpyrrole-2-carboxamide
CID 61415216
methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
CID 103858616
4-chloro-1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylpyrrole-2-carboxamide
CID 43639498
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate (CID 55006063) is methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate is CCn1cc(Cl)cc1C(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate?
The InChIKey is QYZKJQBWZNBVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-4-16-9-10(14)8-11(16)13(18)15(2)7-5-6-12(17)19-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate?
methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate has a molecular weight of 286.76 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 55006063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).