ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate

C13H19ClN2O3 — CID 55008014

IUPACethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H19ClN2O3/c1-5-19-12(17)8-15(4)13(18)11-6-10(14)7-16(11)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyCBDAWDLFQKGNOO-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate

ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate (PubChem CID 55008014) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate
PubChem CID55008014
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nameethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H19ClN2O3/c1-5-19-12(17)8-15(4)13(18)11-6-10(14)7-16(11)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyCBDAWDLFQKGNOO-UHFFFAOYSA-N
XLogP2.36
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(2-hydroxypropyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 62335560
N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115318923
4-chloro-N,N-bis(2-hydroxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61233626
N-(2-amino-2-ethylbutyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 115305800
ethyl 2-[(3,6-dichloropyridazine-4-carbonyl)-methylamino]acetate
CID 55003828
ethyl 2-[(5-amino-2-chlorobenzoyl)-methylamino]acetate
CID 54969553
ethyl 2-[[2-(3-chlorophenyl)acetyl]-methylamino]acetate
CID 60615788
4-amino-N-methyl-N-(2-methylbutyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43643482
4-chloro-N-ethyl-N-piperidin-4-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 60805388
4-bromo-N-(2-methoxypropyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 112754506
4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid
CID 114604108
4-chloro-1-propan-2-yl-N-propyl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 63300921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate (CID 55008014) is ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1cc(Cl)cn1C(C)C.
What is the InChIKey of ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate?
The InChIKey is CBDAWDLFQKGNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-5-19-12(17)8-15(4)13(18)11-6-10(14)7-16(11)9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate?
ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate has a molecular weight of 286.76 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate is sourced from PubChem (CID 55008014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).