tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate

C18H31NO5 — CID 15233226

IUPACtert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2
InChIInChI=1S/C18H31NO5/c1-11(2)13(19-15(21)24-16(3,4)5)14(20)12-8-18(12)22-9-17(6,7)10-23-18/h8,11,13-14,20H,9-10H2,1-7H3,(H,19,21)/t13-,14?/m0/s1
InChIKeyHEGLHMVIHGHUAB-LSLKUGRBSA-N
MW341.45 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate (PubChem CID 15233226) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate
PubChem CID15233226
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2
InChIInChI=1S/C18H31NO5/c1-11(2)13(19-15(21)24-16(3,4)5)14(20)12-8-18(12)22-9-17(6,7)10-23-18/h8,11,13-14,20H,9-10H2,1-7H3,(H,19,21)/t13-,14?/m0/s1
InChIKeyHEGLHMVIHGHUAB-LSLKUGRBSA-N
XLogP2.61
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate (CID 15233226) is tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(O)C1=CC12OCC(C)(C)CO2.
What is the InChIKey of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate?
The InChIKey is HEGLHMVIHGHUAB-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H31NO5/c1-11(2)13(19-15(21)24-16(3,4)5)14(20)12-8-18(12)22-9-17(6,7)10-23-18/h8,11,13-14,20H,9-10H2,1-7H3,(H,19,21)/t13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 15233226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).