(3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid

C8H13NO4 — CID 88743106

IUPAC(3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCCOO2)CN1
InChIInChI=1S/C8H13NO4/c10-7(11)6-4-8(5-9-6)2-1-3-12-13-8/h6,9H,1-5H2,(H,10,11)/t6-,8?/m0/s1
InChIKeyIOPCCCAWQWPMJW-UUEFVBAFSA-N
MW187.19 g/mol
LogP-0.09
Rot. Bonds1

About (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 88743106) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID88743106
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCCOO2)CN1
InChIInChI=1S/C8H13NO4/c10-7(11)6-4-8(5-9-6)2-1-3-12-13-8/h6,9H,1-5H2,(H,10,11)/t6-,8?/m0/s1
InChIKeyIOPCCCAWQWPMJW-UUEFVBAFSA-N
XLogP-0.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid
CID 25215052
(2R,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid
CID 179010087
4-Butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 18446434
1-Oxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 66788698
methyl (2S)-4-butyl-4-hydroxypyrrolidine-2-carboxylate
CID 69222028
(2S)-4-butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 69469994
1,2-Dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 87944851
(2S,3S,4R)-3-(4-boronobutyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 173920068
(2S,4R)-4-(cyclohexanecarbonyloxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 25215051
2-(Oxan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 83079866
4-(3-Hydroxypropyl)pyrrolidine-2-carboxylic acid
CID 117269822
3-Butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 158746835

Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid (CID 88743106) is (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCCOO2)CN1.
What is the InChIKey of (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is IOPCCCAWQWPMJW-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H13NO4/c10-7(11)6-4-8(5-9-6)2-1-3-12-13-8/h6,9H,1-5H2,(H,10,11)/t6-,8?/m0/s1.
What are the key properties of (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dioxa-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 88743106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).