4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate

C20H33NO5 — CID 174453393

IUPAC4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=CCC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H33NO5/c1-15(22)14-18(23)25-13-7-6-8-16-9-11-17(12-10-16)21(5)19(24)26-20(2,3)4/h6-7,16-17H,8-14H2,1-5H3
InChIKeyRTTAHEDDYJRBGE-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.88
Rot. Bonds7

About 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate

4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate (PubChem CID 174453393) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate
PubChem CID174453393
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=CCC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H33NO5/c1-15(22)14-18(23)25-13-7-6-8-16-9-11-17(12-10-16)21(5)19(24)26-20(2,3)4/h6-7,16-17H,8-14H2,1-5H3
InChIKeyRTTAHEDDYJRBGE-UHFFFAOYSA-N
XLogP3.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
tert-butyl N-[4-[(4-aminocyclohexyl)amino]cyclohexyl]-N-methylcarbamate
CID 107255751
tert-butyl N-[(3S)-3-aminocyclopentyl]-N-methylcarbamate
CID 146670008
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
tert-butyl N-methyl-N-[4-(2-methylpropylamino)cyclohexyl]carbamate
CID 107255742
3-O-tert-butyl 1-O-[(Z)-5,5-dimethylhex-2-enyl] propanedioate
CID 146182232
tert-butyl N-methyl-N-[3-(2-methylpropyl)cyclobutyl]carbamate
CID 118422917
tert-butyl N-methyl-N-[4-[(3-methylcyclobutyl)amino]cyclohexyl]carbamate
CID 107255790
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate?
The IUPAC name of 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate (CID 174453393) is 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate.
What is the SMILES notation for 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate?
The canonical SMILES for 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=CCC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate?
The InChIKey is RTTAHEDDYJRBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5/c1-15(22)14-18(23)25-13-7-6-8-16-9-11-17(12-10-16)21(5)19(24)26-20(2,3)4/h6-7,16-17H,8-14H2,1-5H3.
What are the key properties of 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate?
4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate has a molecular weight of 367.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]but-2-enyl 3-oxobutanoate is sourced from PubChem (CID 174453393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).