3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one

C12H17NO3 — CID 135858808

IUPAC3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCC[C@H](C)/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H17NO3/c1-5-7(2)13-9(4)11-10(14)6-8(3)16-12(11)15/h6-7,14H,5H2,1-4H3/b13-9+/t7-/m0/s1
InChIKeyBDQNYRUSGBSVSQ-DTQCUZFXSA-N
MW223.27 g/mol
LogP2.26
Rot. Bonds3

About 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one

3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135858808) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135858808
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCC[C@H](C)/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H17NO3/c1-5-7(2)13-9(4)11-10(14)6-8(3)16-12(11)15/h6-7,14H,5H2,1-4H3/b13-9+/t7-/m0/s1
InChIKeyBDQNYRUSGBSVSQ-DTQCUZFXSA-N
XLogP2.26
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethanimidoyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135454201
4-Hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
CID 135454209
3-(N-butyl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 135703627
Methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate
CID 135858817
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate
CID 135858818
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-methylbutanoate
CID 136224248
3-(N-butan-2-yl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 136499090
3,3'-[(1E,1'E)-Hydrazine-1,2-diylidenebis(ethan-1-yl-1-ylidene)]bis(4-hydroxy-6-methyl-2H-pyran-2-one)
CID 168303232
3-(1-(Ethylamino)ethylidene)-6-methyl-3H-pyran-2,4-dione
CID 135454299
4-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 135532221
ethyl (2R)-5-hydroxy-2-methyl-2H-indole-3-carboxylate
CID 97050166
ethyl (2S)-5-hydroxy-2-methyl-2H-indole-3-carboxylate
CID 97050167

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (CID 135858808) is 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is CC[C@H](C)/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is BDQNYRUSGBSVSQ-DTQCUZFXSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-7(2)13-9(4)11-10(14)6-8(3)16-12(11)15/h6-7,14H,5H2,1-4H3/b13-9+/t7-/m0/s1.
What are the key properties of 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 223.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135858808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).