(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid

C17H22NO6+ — CID 87243858

IUPAC(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
SMILESCOC(=O)[C@@H]1CC2(C[N+]1(Cc1ccccc1)C(=O)O)OCCCO2
InChIInChI=1S/C17H21NO6/c1-22-15(19)14-10-17(23-8-5-9-24-17)12-18(14,16(20)21)11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/p+1/t14-,18?/m0/s1
InChIKeyWRLXETBVIYCTBN-PIVQAISJSA-O
MW336.36 g/mol
LogP1.76
Rot. Bonds3

About (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid

(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid (PubChem CID 87243858) has the molecular formula C17H22NO6+ and a molecular weight of 336.36 g/mol. Its IUPAC name is (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
PubChem CID87243858
Molecular FormulaC17H22NO6+
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid
SMILESCOC(=O)[C@@H]1CC2(C[N+]1(Cc1ccccc1)C(=O)O)OCCCO2
InChIInChI=1S/C17H21NO6/c1-22-15(19)14-10-17(23-8-5-9-24-17)12-18(14,16(20)21)11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/p+1/t14-,18?/m0/s1
InChIKeyWRLXETBVIYCTBN-PIVQAISJSA-O
XLogP1.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid (CID 87243858) is (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid is COC(=O)[C@@H]1CC2(C[N+]1(Cc1ccccc1)C(=O)O)OCCCO2.
What is the InChIKey of (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is WRLXETBVIYCTBN-PIVQAISJSA-O. The full InChI is InChI=1S/C17H21NO6/c1-22-15(19)14-10-17(23-8-5-9-24-17)12-18(14,16(20)21)11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/p+1/t14-,18?/m0/s1.
What are the key properties of (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid?
(3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-methoxycarbonyl-6,10-dioxa-2-azoniaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 87243858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).