benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate

C21H27NO5 — CID 10133932

IUPACbenzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(O)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C21H27NO5/c1-13(2)18(22-20(26)27-12-14-8-6-5-7-9-14)19(25)17-15(23)10-21(3,4)11-16(17)24/h5-9,13,18,25H,10-12H2,1-4H3,(H,22,26)
InChIKeyBGURUIMLBOOZDE-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.71
Rot. Bonds5

About benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate

benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 10133932) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate
PubChem CID10133932
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namebenzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(O)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C21H27NO5/c1-13(2)18(22-20(26)27-12-14-8-6-5-7-9-14)19(25)17-15(23)10-21(3,4)11-16(17)24/h5-9,13,18,25H,10-12H2,1-4H3,(H,22,26)
InChIKeyBGURUIMLBOOZDE-UHFFFAOYSA-N
XLogP3.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate 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

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 10133932) is benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(O)=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate?
The InChIKey is BGURUIMLBOOZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13(2)18(22-20(26)27-12-14-8-6-5-7-9-14)19(25)17-15(23)10-21(3,4)11-16(17)24/h5-9,13,18,25H,10-12H2,1-4H3,(H,22,26).
What are the key properties of benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate?
benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 10133932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).