(2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide

C12H14BrN3O3 — CID 128983596

IUPAC(2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C12H14BrN3O3/c1-19-9-3-10(11(14)17)16(6-9)12(18)7-2-8(13)5-15-4-7/h2,4-5,9-10H,3,6H2,1H3,(H2,14,17)/t9-,10-/m0/s1
InChIKeyJERJEFIXRVLONU-UWVGGRQHSA-N
MW328.17 g/mol
LogP0.56
Rot. Bonds3

About (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128983596) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID128983596
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name(2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C12H14BrN3O3/c1-19-9-3-10(11(14)17)16(6-9)12(18)7-2-8(13)5-15-4-7/h2,4-5,9-10H,3,6H2,1H3,(H2,14,17)/t9-,10-/m0/s1
InChIKeyJERJEFIXRVLONU-UWVGGRQHSA-N
XLogP0.56
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-3-pyridinyl)-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128984339
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128984131
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
(2S,4S)-1-(4-imidazol-1-ylbenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983700
(2S,4S)-4-methoxy-1-(3-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 128984241
(2S,4S)-1-(4-fluoro-3-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983612
(2S,4S)-1-[3-fluoro-5-(trifluoromethyl)benzoyl]-4-methoxypyrrolidine-2-carboxamide
CID 128983742
(2S,4S)-4-methoxy-1-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]pyrrolidine-2-carboxamide
CID 128983730
2-azabicyclo[2.2.1]heptan-2-yl-(5-bromo-3-pyridinyl)methanone
CID 61073633
1-(5-bromothiophene-3-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359709
(5-bromo-3-pyridinyl)-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616461
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide (CID 128983596) is (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2cncc(Br)c2)C1.
What is the InChIKey of (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is JERJEFIXRVLONU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-19-9-3-10(11(14)17)16(6-9)12(18)7-2-8(13)5-15-4-7/h2,4-5,9-10H,3,6H2,1H3,(H2,14,17)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 328.17 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(5-bromopyridine-3-carbonyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128983596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).