tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate

C28H42N2O6 — CID 161168545

IUPACtert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]2C(=O)CC(=O)[C@@H]21.CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C14H19NO4.C14H23NO2/c1-14(2,3)19-13(18)15-9-6-4-5-8-10(16)7-11(17)12(8)9;1-14(2,3)17-13(16)15-12-9-5-7-10-6-4-8-11(10)12/h4,6,8-9,12H,5,7H2,1-3H3,(H,15,18);5,9-12H,4,6-8H2,1-3H3,(H,15,16)/t8-,9-,12+;10-,11-,12+/m10/s1
InChIKeyUQWLGIFHYXAREK-YSOMAKJMSA-N
MW502.65 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate

tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate (PubChem CID 161168545) has the molecular formula C28H42N2O6 and a molecular weight of 502.65 g/mol. Its IUPAC name is tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate
PubChem CID161168545
Molecular FormulaC28H42N2O6
Molecular Weight502.65 g/mol
Exact Mass502.30
IUPAC Nametert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]2C(=O)CC(=O)[C@@H]21.CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C14H19NO4.C14H23NO2/c1-14(2,3)19-13(18)15-9-6-4-5-8-10(16)7-11(17)12(8)9;1-14(2,3)17-13(16)15-12-9-5-7-10-6-4-8-11(10)12/h4,6,8-9,12H,5,7H2,1-3H3,(H,15,18);5,9-12H,4,6-8H2,1-3H3,(H,15,16)/t8-,9-,12+;10-,11-,12+/m10/s1
InChIKeyUQWLGIFHYXAREK-YSOMAKJMSA-N
XLogP4.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate with MolForge

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Related Compounds

(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152
tert-butyl N-[(3aR,4S,7aS)-2-oxo-3a,4,7,7a-tetrahydro-3H-1,3-benzoxazol-4-yl]carbamate
CID 102155814
tert-butyl N-[(1R,2E,8R)-8-aminocyclooct-2-en-1-yl]carbamate
CID 118459009
tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate
CID 98106498
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid
CID 95897971
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
CID 160939669
tert-butyl N-[(1R,5R,6S)-6-bicyclo[3.1.0]hex-2-enyl]carbamate
CID 129386413
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537
tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate
CID 25222820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate (CID 161168545) is tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]2C(=O)CC(=O)[C@@H]21.CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate?
The InChIKey is UQWLGIFHYXAREK-YSOMAKJMSA-N. The full InChI is InChI=1S/C14H19NO4.C14H23NO2/c1-14(2,3)19-13(18)15-9-6-4-5-8-10(16)7-11(17)12(8)9;1-14(2,3)17-13(16)15-12-9-5-7-10-6-4-8-11(10)12/h4,6,8-9,12H,5,7H2,1-3H3,(H,15,18);5,9-12H,4,6-8H2,1-3H3,(H,15,16)/t8-,9-,12+;10-,11-,12+/m10/s1.
What are the key properties of tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate?
tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate has a molecular weight of 502.65 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,4R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl]carbamate;tert-butyl N-[(3aS,4R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroinden-4-yl]carbamate is sourced from PubChem (CID 161168545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).