(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C16H23NO5 — CID 100741999

IUPAC(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H23NO5/c18-14(12-10-1-2-11(9-10)13(12)15(19)20)17-5-3-16(4-6-17)21-7-8-22-16/h10-13H,1-9H2,(H,19,20)/t10-,11-,12-,13-/m0/s1
InChIKeyLUUTZQREDZURBN-CYDGBPFRSA-N
MW309.36 g/mol
LogP1.10
Rot. Bonds2

About (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100741999) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100741999
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H23NO5/c18-14(12-10-1-2-11(9-10)13(12)15(19)20)17-5-3-16(4-6-17)21-7-8-22-16/h10-13H,1-9H2,(H,19,20)/t10-,11-,12-,13-/m0/s1
InChIKeyLUUTZQREDZURBN-CYDGBPFRSA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 100741999) is (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LUUTZQREDZURBN-CYDGBPFRSA-N. The full InChI is InChI=1S/C16H23NO5/c18-14(12-10-1-2-11(9-10)13(12)15(19)20)17-5-3-16(4-6-17)21-7-8-22-16/h10-13H,1-9H2,(H,19,20)/t10-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100741999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).