(3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

C24H22N2O3 — CID 70138783

IUPAC(3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESN#Cc1ccc([C@@H]2CCN(C(=O)O)C[C@H]2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H22N2O3/c25-14-17-5-9-20(10-6-17)22-11-12-26(24(27)28)15-23(22)29-16-18-7-8-19-3-1-2-4-21(19)13-18/h1-10,13,22-23H,11-12,15-16H2,(H,27,28)/t22-,23+/m0/s1
InChIKeyWCIRSIWGSNDCRX-XZOQPEGZSA-N
MW386.45 g/mol
LogP4.76
Rot. Bonds4

About (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

(3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (PubChem CID 70138783) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
PubChem CID70138783
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESN#Cc1ccc([C@@H]2CCN(C(=O)O)C[C@H]2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H22N2O3/c25-14-17-5-9-20(10-6-17)22-11-12-26(24(27)28)15-23(22)29-16-18-7-8-19-3-1-2-4-21(19)13-18/h1-10,13,22-23H,11-12,15-16H2,(H,27,28)/t22-,23+/m0/s1
InChIKeyWCIRSIWGSNDCRX-XZOQPEGZSA-N
XLogP4.76
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (CID 70138783) is (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is N#Cc1ccc([C@@H]2CCN(C(=O)O)C[C@H]2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The InChIKey is WCIRSIWGSNDCRX-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H22N2O3/c25-14-17-5-9-20(10-6-17)22-11-12-26(24(27)28)15-23(22)29-16-18-7-8-19-3-1-2-4-21(19)13-18/h1-10,13,22-23H,11-12,15-16H2,(H,27,28)/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
(3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-cyanophenyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 70138783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).