(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid

C15H21BrN2O3 — CID 122115577

IUPAC(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C15H21BrN2O3/c1-9(2)18-8-11(16)7-13(18)14(19)17-6-4-5-12(10(17)3)15(20)21/h7-10,12H,4-6H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
InChIKeyGCEUGGTUPQPNSY-JQWIXIFHSA-N
MW357.25 g/mol
LogP3.16
Rot. Bonds3

About (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115577) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122115577
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C15H21BrN2O3/c1-9(2)18-8-11(16)7-13(18)14(19)17-6-4-5-12(10(17)3)15(20)21/h7-10,12H,4-6H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
InChIKeyGCEUGGTUPQPNSY-JQWIXIFHSA-N
XLogP3.16
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

Analyze (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)azepane-2-carboxylic acid
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(4-bromo-1-propan-2-ylpyrrol-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81485100
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572511
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-ethylpiperidin-1-yl)methanone
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(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 55061421
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-1-propan-2-ylpyrrol-2-yl)methanone
CID 102679383
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64813510
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593414
1-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107069435
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43641682
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid (CID 122115577) is (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid is CC(C)n1cc(Br)cc1C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is GCEUGGTUPQPNSY-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-9(2)18-8-11(16)7-13(18)14(19)17-6-4-5-12(10(17)3)15(20)21/h7-10,12H,4-6H2,1-3H3,(H,20,21)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 357.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).