tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H31NO5 — CID 123228071

IUPACtert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(=O)C1=CC=C2C(CCC2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31NO5/c1-13(23)14-8-10-16-15(12-14)9-11-17(16)22(18(24)26-20(2,3)4)19(25)27-21(5,6)7/h8,10,15,17H,9,11-12H2,1-7H3
InChIKeyVBGLGSFUPUKLLL-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123228071) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123228071
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nametert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(=O)C1=CC=C2C(CCC2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31NO5/c1-13(23)14-8-10-16-15(12-14)9-11-17(16)22(18(24)26-20(2,3)4)19(25)27-21(5,6)7/h8,10,15,17H,9,11-12H2,1-7H3
InChIKeyVBGLGSFUPUKLLL-UHFFFAOYSA-N
XLogP4.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl (6R,13R,14S,17S)-14-methyl-9-oxo-16-azatetracyclo[8.7.0.02,6.013,17]heptadeca-1(10),2-diene-16-carboxylate
CID 72164860
tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)propan-2-yl]-2H-pyrrole-1-carboxylate
CID 122207750
tert-butyl 5-oxo-2-[1-(3-oxocyclohexen-1-yl)pentan-2-yl]-2H-pyrrole-1-carboxylate
CID 122207751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123228071) is tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(=O)C1=CC=C2C(CCC2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VBGLGSFUPUKLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-13(23)14-8-10-16-15(12-14)9-11-17(16)22(18(24)26-20(2,3)4)19(25)27-21(5,6)7/h8,10,15,17H,9,11-12H2,1-7H3.
What are the key properties of tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 377.48 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-acetyl-2,3,3a,4-tetrahydro-1H-inden-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123228071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).