(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C17H16BrNO5 — CID 122112580

IUPAC(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C17H16BrNO5/c1-8-6-19(7-12(8)16(21)22)15(20)14-9(2)11-5-10(18)3-4-13(11)24-17(14)23/h3-5,8,12H,6-7H2,1-2H3,(H,21,22)/t8-,12-/m1/s1
InChIKeyRVNJWDQENPXUCD-PRHODGIISA-N
MW394.22 g/mol
LogP2.66
Rot. Bonds2

About (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112580) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112580
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(=O)oc2ccc(Br)cc12
InChIInChI=1S/C17H16BrNO5/c1-8-6-19(7-12(8)16(21)22)15(20)14-9(2)11-5-10(18)3-4-13(11)24-17(14)23/h3-5,8,12H,6-7H2,1-2H3,(H,21,22)/t8-,12-/m1/s1
InChIKeyRVNJWDQENPXUCD-PRHODGIISA-N
XLogP2.66
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]chromen-2-one
CID 119491505
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one
CID 119519398
3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
CID 119423619
(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979209
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
4-methyl-1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55228407
1-[(2,5-dibromophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720417
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401
4-methyl-1-(5-methylfuran-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 114819005
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
N-(3-aminopropyl)-6-bromo-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119407472

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122112580) is (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(=O)oc2ccc(Br)cc12.
What is the InChIKey of (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RVNJWDQENPXUCD-PRHODGIISA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-8-6-19(7-12(8)16(21)22)15(20)14-9(2)11-5-10(18)3-4-13(11)24-17(14)23/h3-5,8,12H,6-7H2,1-2H3,(H,21,22)/t8-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 394.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-bromo-4-methyl-2-oxochromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).