(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

C14H16BrNO3 — CID 114085401

IUPAC(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H16BrNO3/c1-8-3-4-12(15)10(5-8)13(17)16-6-9(2)11(7-16)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyXIVMZAGLQPSGPD-MWLCHTKSSA-N
MW326.19 g/mol
LogP2.55
Rot. Bonds2

About (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085401) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085401
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H16BrNO3/c1-8-3-4-12(15)10(5-8)13(17)16-6-9(2)11(7-16)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyXIVMZAGLQPSGPD-MWLCHTKSSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid (CID 114085401) is (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(Br)c(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XIVMZAGLQPSGPD-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8-3-4-12(15)10(5-8)13(17)16-6-9(2)11(7-16)14(18)19/h3-5,9,11H,6-7H2,1-2H3,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).