(2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide

C14H17BrN2O3 — CID 99629408

IUPAC(2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc(C)cc(Br)c2)CCO1
InChIInChI=1S/C14H17BrN2O3/c1-9-5-10(7-11(15)6-9)14(19)17-3-4-20-12(8-17)13(18)16-2/h5-7,12H,3-4,8H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyGSNFWPUOUYFZBN-LBPRGKRZSA-N
MW341.21 g/mol
LogP1.34
Rot. Bonds2

About (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide

(2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide (PubChem CID 99629408) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide
PubChem CID99629408
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc(C)cc(Br)c2)CCO1
InChIInChI=1S/C14H17BrN2O3/c1-9-5-10(7-11(15)6-9)14(19)17-3-4-20-12(8-17)13(18)16-2/h5-7,12H,3-4,8H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyGSNFWPUOUYFZBN-LBPRGKRZSA-N
XLogP1.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-methyl-4-(pyridine-4-carbonyl)morpholine-2-carboxamide
CID 95839438
4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 104852956
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate
CID 104852881
(2R)-4-(3-bromo-5-propan-2-yloxybenzoyl)morpholine-2-carboxylic acid
CID 129468666
methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
CID 104853374
methyl 4-(3-methylbenzoyl)morpholine-2-carboxylate
CID 78926771
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxamide
CID 104851796
methyl 4-(5-methylpyridine-3-carbonyl)morpholine-2-carboxylate
CID 79035757
1-(3-bromo-5-methylbenzoyl)-N-methylpiperazine-2-carboxamide
CID 115999662
(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide?
The IUPAC name of (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide (CID 99629408) is (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide?
The canonical SMILES for (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2cc(C)cc(Br)c2)CCO1.
What is the InChIKey of (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide?
The InChIKey is GSNFWPUOUYFZBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-5-10(7-11(15)6-9)14(19)17-3-4-20-12(8-17)13(18)16-2/h5-7,12H,3-4,8H2,1-2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide?
(2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-bromo-5-methylbenzoyl)-N-methylmorpholine-2-carboxamide is sourced from PubChem (CID 99629408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).