tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate

C14H23NO3 — CID 99996619

IUPACtert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2CCC(=O)C[C@@H]2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11-6-9-4-5-12(16)8-10(9)7-11/h9-11H,4-8H2,1-3H3,(H,15,17)/t9-,10+,11+/m1/s1
InChIKeyBRQXQJUPMIJRCC-VWYCJHECSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate

tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate (PubChem CID 99996619) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate
PubChem CID99996619
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2CCC(=O)C[C@@H]2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11-6-9-4-5-12(16)8-10(9)7-11/h9-11H,4-8H2,1-3H3,(H,15,17)/t9-,10+,11+/m1/s1
InChIKeyBRQXQJUPMIJRCC-VWYCJHECSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R)-3-oxocyclopentyl]carbamate
CID 159223543
tert-butyl N-[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]carbamate
CID 25324125
tert-butyl N-[(1R,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]carbamate
CID 98052973
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
CID 178200958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate (CID 99996619) is tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H]2CCC(=O)C[C@@H]2C1.
What is the InChIKey of tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate?
The InChIKey is BRQXQJUPMIJRCC-VWYCJHECSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11-6-9-4-5-12(16)8-10(9)7-11/h9-11H,4-8H2,1-3H3,(H,15,17)/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate?
tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate is sourced from PubChem (CID 99996619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).