(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H21NO5 — CID 104962121

IUPAC(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)C
InChIInChI=1S/C14H21NO5/c1-8(2)11(14(19)20-3)15-12(16)9-6-4-5-7-10(9)13(17)18/h4-5,8-11H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyVDYDVRYJEXJNOP-VWYCJHECSA-N
MW283.32 g/mol
LogP0.97
Rot. Bonds5

About (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962121) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962121
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)C
InChIInChI=1S/C14H21NO5/c1-8(2)11(14(19)20-3)15-12(16)9-6-4-5-7-10(9)13(17)18/h4-5,8-11H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyVDYDVRYJEXJNOP-VWYCJHECSA-N
XLogP0.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[(2-methylcyclopropanecarbonyl)amino]butanoate
CID 43422631
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
methyl (2S)-2-[[(3R,4R)-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 163573089
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82707131
(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962744
(1S,6R)-6-(1-methoxybutan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962477
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962121) is (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)[C@@H](NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)C.
What is the InChIKey of (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VDYDVRYJEXJNOP-VWYCJHECSA-N. The full InChI is InChI=1S/C14H21NO5/c1-8(2)11(14(19)20-3)15-12(16)9-6-4-5-7-10(9)13(17)18/h4-5,8-11H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t9-,10+,11+/m1/s1.
What are the key properties of (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).