N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide

C12H15NO2 — CID 174264624

IUPACN-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide
SMILESCC(=O)[C@H](Cc1cccc(C)c1)NC=O
InChIInChI=1S/C12H15NO2/c1-9-4-3-5-11(6-9)7-12(10(2)15)13-8-14/h3-6,8,12H,7H2,1-2H3,(H,13,14)/t12-/m0/s1
InChIKeyBTMRAMKKFRUTFW-LBPRGKRZSA-N
MW205.26 g/mol
LogP1.24
Rot. Bonds5

About N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide

N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide (PubChem CID 174264624) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide
PubChem CID174264624
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC NameN-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide
SMILESCC(=O)[C@H](Cc1cccc(C)c1)NC=O
InChIInChI=1S/C12H15NO2/c1-9-4-3-5-11(6-9)7-12(10(2)15)13-8-14/h3-6,8,12H,7H2,1-2H3,(H,13,14)/t12-/m0/s1
InChIKeyBTMRAMKKFRUTFW-LBPRGKRZSA-N
XLogP1.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

fermium;3-(3-methylphenyl)-2-(oxomethylamino)propanoic acid
CID 166481750
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
(2S)-2-amino-3-[3-(3-methylphenyl)phenyl]propanoic acid
CID 172529545
disodium;2-[(3-methylphenyl)methyl]butanedioate
CID 168862255
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
2-amino-3-(3-methylphenyl)propanal
CID 82415099
methyl 2-formamido-3-(3-nitrophenyl)propanoate
CID 23458865
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
methyl 2-formamido-3-phenylpropanoate
CID 595529
(3R)-3-methyl-4-(3-methylphenyl)butanoate
CID 6954497
2-(aminomethyl)-3-(3-methylphenyl)propanamide
CID 43148279
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide?
The IUPAC name of N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide (CID 174264624) is N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide.
What is the SMILES notation for N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide?
The canonical SMILES for N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide is CC(=O)[C@H](Cc1cccc(C)c1)NC=O.
What is the InChIKey of N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide?
The InChIKey is BTMRAMKKFRUTFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-4-3-5-11(6-9)7-12(10(2)15)13-8-14/h3-6,8,12H,7H2,1-2H3,(H,13,14)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide?
N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide has a molecular weight of 205.26 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide is sourced from PubChem (CID 174264624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).