tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate

C21H31NO4 — CID 67809704

IUPACtert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H31NO4/c1-20(2,3)26-19(23)15-22-14-16-4-6-17(7-5-16)18-8-10-21(11-9-18)24-12-13-25-21/h4-7,18,22H,8-15H2,1-3H3
InChIKeySKZMXXRLPDYKQI-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate

tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate (PubChem CID 67809704) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate
PubChem CID67809704
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H31NO4/c1-20(2,3)26-19(23)15-22-14-16-4-6-17(7-5-16)18-8-10-21(11-9-18)24-12-13-25-21/h4-7,18,22H,8-15H2,1-3H3
InChIKeySKZMXXRLPDYKQI-UHFFFAOYSA-N
XLogP3.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate (CID 67809704) is tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate?
The InChIKey is SKZMXXRLPDYKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20(2,3)26-19(23)15-22-14-16-4-6-17(7-5-16)18-8-10-21(11-9-18)24-12-13-25-21/h4-7,18,22H,8-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate?
tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate has a molecular weight of 361.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methylamino]acetate is sourced from PubChem (CID 67809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).