tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate

C17H28N2O4 — CID 170551105

IUPACtert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate
SMILESC[C@@H](CC1(C#N)CCC2(CC1)OCCO2)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-13(19-14(20)23-15(2,3)4)11-16(12-18)5-7-17(8-6-16)21-9-10-22-17/h13H,5-11H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyXWVBXXSEOHYNMK-ZDUSSCGKSA-N
MW324.42 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate (PubChem CID 170551105) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate
PubChem CID170551105
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate
SMILESC[C@@H](CC1(C#N)CCC2(CC1)OCCO2)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-13(19-14(20)23-15(2,3)4)11-16(12-18)5-7-17(8-6-16)21-9-10-22-17/h13H,5-11H2,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyXWVBXXSEOHYNMK-ZDUSSCGKSA-N
XLogP3.12
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate (CID 170551105) is tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate is C[C@@H](CC1(C#N)CCC2(CC1)OCCO2)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate?
The InChIKey is XWVBXXSEOHYNMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-13(19-14(20)23-15(2,3)4)11-16(12-18)5-7-17(8-6-16)21-9-10-22-17/h13H,5-11H2,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate has a molecular weight of 324.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(8-cyano-1,4-dioxaspiro[4.5]decan-8-yl)propan-2-yl]carbamate is sourced from PubChem (CID 170551105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).