(8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C15H17NO6 — CID 12811387

IUPAC(8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C15H17NO6/c17-13(18)12-8-15(21-6-7-22-15)10-16(12)14(19)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,18)/t12-/m0/s1
InChIKeyOTSXNWBMDPQPHE-LBPRGKRZSA-N
MW307.30 g/mol
LogP1.23
Rot. Bonds3

About (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 12811387) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID12811387
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C15H17NO6/c17-13(18)12-8-15(21-6-7-22-15)10-16(12)14(19)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,18)/t12-/m0/s1
InChIKeyOTSXNWBMDPQPHE-LBPRGKRZSA-N
XLogP1.23
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 12811387) is (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)[C@@H]1CC2(CN1C(=O)OCc1ccccc1)OCCO2.
What is the InChIKey of (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is OTSXNWBMDPQPHE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO6/c17-13(18)12-8-15(21-6-7-22-15)10-16(12)14(19)20-9-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 307.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-phenylmethoxycarbonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 12811387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).