tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

C17H29NO6 — CID 139065568

IUPACtert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C[C@@H]1[C@H]1COC(C)(C)O1)OCCO2
InChIInChI=1S/C17H29NO6/c1-15(2,3)24-14(19)18-7-6-17(20-8-9-21-17)10-12(18)13-11-22-16(4,5)23-13/h12-13H,6-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyODRKZPXEXWCDEM-CHWSQXEVSA-N
MW343.42 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 139065568) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID139065568
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nametert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C[C@@H]1[C@H]1COC(C)(C)O1)OCCO2
InChIInChI=1S/C17H29NO6/c1-15(2,3)24-14(19)18-7-6-17(20-8-9-21-17)10-12(18)13-11-22-16(4,5)23-13/h12-13H,6-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyODRKZPXEXWCDEM-CHWSQXEVSA-N
XLogP2.28
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (CID 139065568) is tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C[C@@H]1[C@H]1COC(C)(C)O1)OCCO2.
What is the InChIKey of tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is ODRKZPXEXWCDEM-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H29NO6/c1-15(2,3)24-14(19)18-7-6-17(20-8-9-21-17)10-12(18)13-11-22-16(4,5)23-13/h12-13H,6-11H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139065568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).