tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate

C20H28ClNO4 — CID 69044772

IUPACtert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C20H28ClNO4/c1-18(2,3)26-17(23)22-14-19(15-5-4-6-16(21)13-15)7-9-20(10-8-19)24-11-12-25-20/h4-6,13H,7-12,14H2,1-3H3,(H,22,23)
InChIKeyWRGGQSOZDXQISX-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate

tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate (PubChem CID 69044772) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate
PubChem CID69044772
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Nametert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C20H28ClNO4/c1-18(2,3)26-17(23)22-14-19(15-5-4-6-16(21)13-15)7-9-20(10-8-19)24-11-12-25-20/h4-6,13H,7-12,14H2,1-3H3,(H,22,23)
InChIKeyWRGGQSOZDXQISX-UHFFFAOYSA-N
XLogP4.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate (CID 69044772) is tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate?
The InChIKey is WRGGQSOZDXQISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-18(2,3)26-17(23)22-14-19(15-5-4-6-16(21)13-15)7-9-20(10-8-19)24-11-12-25-20/h4-6,13H,7-12,14H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate?
tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate has a molecular weight of 381.90 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]carbamate is sourced from PubChem (CID 69044772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).