methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate

C14H21BrN2O3 — CID 60954961

IUPACmethyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
SMILESCCCn1cc(Br)cc1C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C14H21BrN2O3/c1-4-7-17-10-11(15)9-12(17)14(19)16(2)8-5-6-13(18)20-3/h9-10H,4-8H2,1-3H3
InChIKeyKOKXVWBTCWKIJQ-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.69
Rot. Bonds7

About methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate

methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate (PubChem CID 60954961) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
PubChem CID60954961
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Namemethyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
SMILESCCCn1cc(Br)cc1C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C14H21BrN2O3/c1-4-7-17-10-11(15)9-12(17)14(19)16(2)8-5-6-13(18)20-3/h9-10H,4-8H2,1-3H3
InChIKeyKOKXVWBTCWKIJQ-UHFFFAOYSA-N
XLogP2.69
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate
CID 55006063
4-bromo-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1-propylpyrrole-2-carboxamide
CID 43641605
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393
4-bromo-N-methyl-1-propyl-N-(2-thiophen-2-ylethyl)pyrrole-2-carboxamide
CID 79494376
3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008364
methyl 4-[methyl-(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 55006160
4-bromo-N,N-bis(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 60955764
4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 43641304
4-bromo-N-methyl-1-propyl-N-(thiophen-3-ylmethyl)pyrrole-2-carboxamide
CID 54877540
4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 113468701
N-(azetidin-3-yl)-4-bromo-N-methyl-1-propylpyrrole-2-carboxamide
CID 66187541
4-bromo-N-pentyl-N-propan-2-yl-1-propylpyrrole-2-carboxamide
CID 60956424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate (CID 60954961) is methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate is CCCn1cc(Br)cc1C(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate?
The InChIKey is KOKXVWBTCWKIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-4-7-17-10-11(15)9-12(17)14(19)16(2)8-5-6-13(18)20-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate?
methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate has a molecular weight of 345.24 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 60954961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).