methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate

C14H23NO3 — CID 95774290

IUPACmethyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CC=CCC1)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-14(2,3)11(13(17)18-4)15-12(16)10-8-6-5-7-9-10/h5-6,10-11H,7-9H2,1-4H3,(H,15,16)/t10-,11+/m0/s1
InChIKeySOLNFBGGOSKZMB-WDEREUQCSA-N
MW253.34 g/mol
LogP2.05
Rot. Bonds3

About methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 95774290) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID95774290
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CC=CCC1)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-14(2,3)11(13(17)18-4)15-12(16)10-8-6-5-7-9-10/h5-6,10-11H,7-9H2,1-4H3,(H,15,16)/t10-,11+/m0/s1
InChIKeySOLNFBGGOSKZMB-WDEREUQCSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate with MolForge

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Related Compounds

2-(cyclohex-3-ene-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467873
methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate
CID 51873205
2-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24705199
2-(cyclohex-3-ene-1-carbonylamino)-3-hydroxybutanoic acid
CID 24699400
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
(2S)-1-[(1S)-cyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
CID 134993534
methyl (2R)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
CID 95630239
methyl (2S)-2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3,3-dimethylbutanoate
CID 95630238
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
methyl (2S)-3,3-dimethyl-2-[[(2R)-oxolane-2-carbonyl]amino]butanoate
CID 96507792
2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
CID 79792304
methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
CID 56806550

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate (CID 95774290) is methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NC(=O)[C@H]1CC=CCC1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is SOLNFBGGOSKZMB-WDEREUQCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)11(13(17)18-4)15-12(16)10-8-6-5-7-9-10/h5-6,10-11H,7-9H2,1-4H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 253.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 95774290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).