(4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid

C22H25NO6 — CID 89075664

IUPAC(4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid
SMILESCOCOc1cc(-c2ccccc2)cc([C@H]2CCN(C(=O)OC)CC2C(=O)O)c1
InChIInChI=1S/C22H25NO6/c1-27-14-29-18-11-16(15-6-4-3-5-7-15)10-17(12-18)19-8-9-23(22(26)28-2)13-20(19)21(24)25/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3,(H,24,25)/t19-,20?/m1/s1
InChIKeyILFJGKXYZTZTQC-FIWHBWSRSA-N
MW399.44 g/mol
LogP3.59
Rot. Bonds6

About (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid

(4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid (PubChem CID 89075664) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid
PubChem CID89075664
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid
SMILESCOCOc1cc(-c2ccccc2)cc([C@H]2CCN(C(=O)OC)CC2C(=O)O)c1
InChIInChI=1S/C22H25NO6/c1-27-14-29-18-11-16(15-6-4-3-5-7-15)10-17(12-18)19-8-9-23(22(26)28-2)13-20(19)21(24)25/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3,(H,24,25)/t19-,20?/m1/s1
InChIKeyILFJGKXYZTZTQC-FIWHBWSRSA-N
XLogP3.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid?
The IUPAC name of (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid (CID 89075664) is (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid?
The canonical SMILES for (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid is COCOc1cc(-c2ccccc2)cc([C@H]2CCN(C(=O)OC)CC2C(=O)O)c1.
What is the InChIKey of (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid?
The InChIKey is ILFJGKXYZTZTQC-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H25NO6/c1-27-14-29-18-11-16(15-6-4-3-5-7-15)10-17(12-18)19-8-9-23(22(26)28-2)13-20(19)21(24)25/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3,(H,24,25)/t19-,20?/m1/s1.
What are the key properties of (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid?
(4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methoxycarbonyl-4-[3-(methoxymethoxy)-5-phenylphenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 89075664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).