tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate

C29H44N2O5 — CID 118877337

IUPACtert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCCCCNC(=O)OC1CCc2cc([C@H]3CC[C@]4(COC(C)(C)N4C(=O)OC(C)(C)C)C3)ccc2C1
InChIInChI=1S/C29H44N2O5/c1-7-8-15-30-25(32)35-24-12-11-20-16-21(9-10-22(20)17-24)23-13-14-29(18-23)19-34-28(5,6)31(29)26(33)36-27(2,3)4/h9-10,16,23-24H,7-8,11-15,17-19H2,1-6H3,(H,30,32)/t23-,24?,29+/m0/s1
InChIKeyWTLOEHZAJBBVFD-QFTSJRPJSA-N
MW500.68 g/mol
LogP6.08
Rot. Bonds5

About tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate

tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate (PubChem CID 118877337) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate
PubChem CID118877337
Molecular FormulaC29H44N2O5
Molecular Weight500.68 g/mol
Exact Mass500.33
IUPAC Nametert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate
SMILESCCCCNC(=O)OC1CCc2cc([C@H]3CC[C@]4(COC(C)(C)N4C(=O)OC(C)(C)C)C3)ccc2C1
InChIInChI=1S/C29H44N2O5/c1-7-8-15-30-25(32)35-24-12-11-20-16-21(9-10-22(20)17-24)23-13-14-29(18-23)19-34-28(5,6)31(29)26(33)36-27(2,3)4/h9-10,16,23-24H,7-8,11-15,17-19H2,1-6H3,(H,30,32)/t23-,24?,29+/m0/s1
InChIKeyWTLOEHZAJBBVFD-QFTSJRPJSA-N
XLogP6.08
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
The IUPAC name of tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate (CID 118877337) is tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
The canonical SMILES for tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate is CCCCNC(=O)OC1CCc2cc([C@H]3CC[C@]4(COC(C)(C)N4C(=O)OC(C)(C)C)C3)ccc2C1.
What is the InChIKey of tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
The InChIKey is WTLOEHZAJBBVFD-QFTSJRPJSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-7-8-15-30-25(32)35-24-12-11-20-16-21(9-10-22(20)17-24)23-13-14-29(18-23)19-34-28(5,6)31(29)26(33)36-27(2,3)4/h9-10,16,23-24H,7-8,11-15,17-19H2,1-6H3,(H,30,32)/t23-,24?,29+/m0/s1.
What are the key properties of tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate?
tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,8S)-8-[6-(butylcarbamoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,2-dimethyl-3-oxa-1-azaspiro[4.4]nonane-1-carboxylate is sourced from PubChem (CID 118877337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).