(3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid

C15H19BrN2O3 — CID 71270727

IUPAC(3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(Br)ccc1C(=O)N(C)C[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C15H19BrN2O3/c1-10-7-12(16)3-4-13(10)14(19)17(2)8-11-5-6-18(9-11)15(20)21/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyKAASIFJXLWPFFG-NSHDSACASA-N
MW355.23 g/mol
LogP2.83
Rot. Bonds3

About (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 71270727) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID71270727
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name(3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(Br)ccc1C(=O)N(C)C[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C15H19BrN2O3/c1-10-7-12(16)3-4-13(10)14(19)17(2)8-11-5-6-18(9-11)15(20)21/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyKAASIFJXLWPFFG-NSHDSACASA-N
XLogP2.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-hydroxy-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63234296
2,4-dibromo-N-(cyclopropylmethyl)-N-methylbenzamide
CID 103882559
4-bromo-N,2-dimethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106608037
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
4-(4-cyanophenyl)-N-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N,2-dimethylbenzamide
CID 71276800
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
5-bromo-N-(cyclohexylmethyl)-N,2-dimethylbenzamide
CID 65309509
4-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 61019216
4-bromo-N-(cyclobutylmethyl)-2-hydroxy-N-methylbenzamide
CID 62861367
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
4-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454674
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid (CID 71270727) is (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid is Cc1cc(Br)ccc1C(=O)N(C)C[C@@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KAASIFJXLWPFFG-NSHDSACASA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-7-12(16)3-4-13(10)14(19)17(2)8-11-5-6-18(9-11)15(20)21/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4-bromo-2-methylbenzoyl)-methylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71270727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).