(3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid

C16H25NO5 — CID 89079298

IUPAC(3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCCC[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)C2CCCCC2)[C@]12CO2
InChIInChI=1S/C16H25NO5/c1-2-6-11-13(19)17-16(14(20)21,15(11)9-22-15)12(18)10-7-4-3-5-8-10/h10-12,18H,2-9H2,1H3,(H,17,19)(H,20,21)/t11-,12-,15-,16-/m0/s1
InChIKeyPVFDOXLZMNILQG-APYUEPQZSA-N
MW311.38 g/mol
LogP1.07
Rot. Bonds5

About (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid

(3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid (PubChem CID 89079298) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
PubChem CID89079298
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name(3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid
SMILESCCC[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)C2CCCCC2)[C@]12CO2
InChIInChI=1S/C16H25NO5/c1-2-6-11-13(19)17-16(14(20)21,15(11)9-22-15)12(18)10-7-4-3-5-8-10/h10-12,18H,2-9H2,1H3,(H,17,19)(H,20,21)/t11-,12-,15-,16-/m0/s1
InChIKeyPVFDOXLZMNILQG-APYUEPQZSA-N
XLogP1.07
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
The IUPAC name of (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid (CID 89079298) is (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid.
What is the SMILES notation for (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
The canonical SMILES for (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid is CCC[C@H]1C(=O)N[C@](C(=O)O)([C@@H](O)C2CCCCC2)[C@]12CO2.
What is the InChIKey of (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
The InChIKey is PVFDOXLZMNILQG-APYUEPQZSA-N. The full InChI is InChI=1S/C16H25NO5/c1-2-6-11-13(19)17-16(14(20)21,15(11)9-22-15)12(18)10-7-4-3-5-8-10/h10-12,18H,2-9H2,1H3,(H,17,19)(H,20,21)/t11-,12-,15-,16-/m0/s1.
What are the key properties of (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid?
(3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7R)-7-[(S)-cyclohexyl(hydroxy)methyl]-5-oxo-4-propyl-1-oxa-6-azaspiro[2.4]heptane-7-carboxylic acid is sourced from PubChem (CID 89079298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).