(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane

C13H17ClN2O2 — CID 160756711

IUPAC(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
SMILESC.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CC)cc1Cl
InChIInChI=1S/C12H13ClN2O2.CH4/c1-4-12(2,17)11(16)15-8-5-6-10(14-3)9(13)7-8;/h5-7,17H,4H2,1-2H3,(H,15,16);1H4/t12-;/m0./s1
InChIKeyRXNJQHKQKOMPJC-YDALLXLXSA-N
MW268.74 g/mol
LogP3.63
Rot. Bonds3

About (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane

(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane (PubChem CID 160756711) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
PubChem CID160756711
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
SMILESC.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CC)cc1Cl
InChIInChI=1S/C12H13ClN2O2.CH4/c1-4-12(2,17)11(16)15-8-5-6-10(14-3)9(13)7-8;/h5-7,17H,4H2,1-2H3,(H,15,16);1H4/t12-;/m0./s1
InChIKeyRXNJQHKQKOMPJC-YDALLXLXSA-N
XLogP3.63
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
CID 58553088
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide
CID 140851065
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 163515768
(2R)-3-bromo-N-(4-chloro-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 58619258
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane?
The IUPAC name of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane (CID 160756711) is (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane.
What is the SMILES notation for (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane?
The canonical SMILES for (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane is C.[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CC)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane?
The InChIKey is RXNJQHKQKOMPJC-YDALLXLXSA-N. The full InChI is InChI=1S/C12H13ClN2O2.CH4/c1-4-12(2,17)11(16)15-8-5-6-10(14-3)9(13)7-8;/h5-7,17H,4H2,1-2H3,(H,15,16);1H4/t12-;/m0./s1.
What are the key properties of (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane?
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane has a molecular weight of 268.74 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane is sourced from PubChem (CID 160756711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).