(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide

C13H13BrN2O3 — CID 98360417

IUPAC(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide
SMILESCNC(=O)[C@H](C#N)C(=O)[C@H](C)Oc1ccccc1Br
InChIInChI=1S/C13H13BrN2O3/c1-8(12(17)9(7-15)13(18)16-2)19-11-6-4-3-5-10(11)14/h3-6,8-9H,1-2H3,(H,16,18)/t8-,9+/m0/s1
InChIKeyMVNVPUVBWGZZIN-DTWKUNHWSA-N
MW325.16 g/mol
LogP1.67
Rot. Bonds5

About (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide

(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide (PubChem CID 98360417) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide.

Molecular Properties

Compound Name(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide
PubChem CID98360417
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide
SMILESCNC(=O)[C@H](C#N)C(=O)[C@H](C)Oc1ccccc1Br
InChIInChI=1S/C13H13BrN2O3/c1-8(12(17)9(7-15)13(18)16-2)19-11-6-4-3-5-10(11)14/h3-6,8-9H,1-2H3,(H,16,18)/t8-,9+/m0/s1
InChIKeyMVNVPUVBWGZZIN-DTWKUNHWSA-N
XLogP1.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-cyano-N-methyl-3-oxo-4-[2-(trifluoromethyl)phenoxy]pentanamide
CID 98361877
(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
(2R)-2-(2-bromophenoxy)-N-[(2R)-2-cyanopropyl]propanamide
CID 95623381
2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119170475
2-(2-bromophenoxy)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119502634
2-(2-bromophenoxy)-N-(4-methylphenyl)propanamide
CID 112777983
(2R)-2-[2-(2-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 119368498
(2R)-2-(2-bromophenoxy)-N-(3-hydroxyphenyl)propanamide
CID 40639361
2-(2-bromophenoxy)-N-(3-hydroxyphenyl)propanamide
CID 6472883
4-[2-(2-bromophenoxy)propanoylamino]benzamide
CID 84603766
(2R,4R)-2-cyano-3-oxo-N-propyl-4-[2-(trifluoromethyl)phenoxy]pentanamide
CID 98132560
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide?
The IUPAC name of (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide (CID 98360417) is (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide.
What is the SMILES notation for (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide?
The canonical SMILES for (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide is CNC(=O)[C@H](C#N)C(=O)[C@H](C)Oc1ccccc1Br.
What is the InChIKey of (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide?
The InChIKey is MVNVPUVBWGZZIN-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8(12(17)9(7-15)13(18)16-2)19-11-6-4-3-5-10(11)14/h3-6,8-9H,1-2H3,(H,16,18)/t8-,9+/m0/s1.
What are the key properties of (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide?
(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide has a molecular weight of 325.16 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide is sourced from PubChem (CID 98360417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).