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

C21H37NO5 — CID 22852094

IUPACtert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCCC1=C(C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C12OCC(C)(C)CO2
InChIInChI=1S/C21H37NO5/c1-9-14-16(21(14)25-11-20(7,8)12-26-21)17(23)15(10-13(2)3)22-18(24)27-19(4,5)6/h13,15,17,23H,9-12H2,1-8H3,(H,22,24)/t15-,17?/m0/s1
InChIKeyXRWRDCBQBIHCNG-MYJWUSKBSA-N
MW383.53 g/mol
LogP3.78
Rot. Bonds6

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

tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate (PubChem CID 22852094) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate
PubChem CID22852094
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Nametert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate
SMILESCCC1=C(C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C12OCC(C)(C)CO2
InChIInChI=1S/C21H37NO5/c1-9-14-16(21(14)25-11-20(7,8)12-26-21)17(23)15(10-13(2)3)22-18(24)27-19(4,5)6/h13,15,17,23H,9-12H2,1-8H3,(H,22,24)/t15-,17?/m0/s1
InChIKeyXRWRDCBQBIHCNG-MYJWUSKBSA-N
XLogP3.78
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.78
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-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate (CID 22852094) is tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate is CCC1=C(C(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C12OCC(C)(C)CO2.
What is the InChIKey of tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
The InChIKey is XRWRDCBQBIHCNG-MYJWUSKBSA-N. The full InChI is InChI=1S/C21H37NO5/c1-9-14-16(21(14)25-11-20(7,8)12-26-21)17(23)15(10-13(2)3)22-18(24)27-19(4,5)6/h13,15,17,23H,9-12H2,1-8H3,(H,22,24)/t15-,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate has a molecular weight of 383.53 g/mol, XLogP of 3.78, 6 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-(1-ethyl-6,6-dimethyl-4,8-dioxaspiro[2.5]oct-1-en-2-yl)-1-hydroxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 22852094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).