1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid

C15H21BrN2O3 — CID 63144180

IUPAC1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(Br)cn2C(C)C)C1
InChIInChI=1S/C15H21BrN2O3/c1-4-15(14(20)21)5-6-17(9-15)13(19)12-7-11(16)8-18(12)10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyHAYPDSYHBPZVTF-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.16
Rot. Bonds4

About 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid

1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63144180) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63144180
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(Br)cn2C(C)C)C1
InChIInChI=1S/C15H21BrN2O3/c1-4-15(14(20)21)5-6-17(9-15)13(19)12-7-11(16)8-18(12)10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyHAYPDSYHBPZVTF-UHFFFAOYSA-N
XLogP3.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62974750
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697874
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 60955212
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768844
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
1-[2-(4-bromophenyl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63146503
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418052
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
1-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63147067
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid (CID 63144180) is 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2cc(Br)cn2C(C)C)C1.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is HAYPDSYHBPZVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-15(14(20)21)5-6-17(9-15)13(19)12-7-11(16)8-18(12)10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,20,21).
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 357.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).