(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid

C13H21NO6 — CID 97301654

IUPAC(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-5-4-13(18-6-7-19-13)8-9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyRQLRIOGQOUXOIL-VIFPVBQESA-N
MW287.31 g/mol
LogP1.21
Rot. Bonds1

About (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid

(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid (PubChem CID 97301654) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
PubChem CID97301654
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-5-4-13(18-6-7-19-13)8-9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyRQLRIOGQOUXOIL-VIFPVBQESA-N
XLogP1.21
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-O-tert-butyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 134943585
tert-butyl 7-(2-hydroxypropan-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 58442877
(7S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[2.5]octane-7-carboxylic acid
CID 66848235
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 163321517
(2R)-4,4-diethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42552895
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-trimethylsilyloxypiperidine-2-carboxylic acid
CID 166454786
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
tert-butyl 7-[(2-hydroxyphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69159353
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071

Frequently Asked Questions

What is the IUPAC name of (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid?
The IUPAC name of (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid (CID 97301654) is (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid.
What is the SMILES notation for (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid?
The canonical SMILES for (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(C[C@H]1C(=O)O)OCCO2.
What is the InChIKey of (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid?
The InChIKey is RQLRIOGQOUXOIL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO6/c1-12(2,3)20-11(17)14-5-4-13(18-6-7-19-13)8-9(14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid?
(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid is sourced from PubChem (CID 97301654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).