ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid

C16H30N2O4 — CID 162213021

IUPACethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid
SMILESCCN1CCC[C@H](C(=O)O)C1.CCOC(=O)[C@H]1CCCNC1
InChIInChI=1S/2C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7;1-2-9-5-3-4-7(6-9)8(10)11/h7,9H,2-6H2,1H3;7H,2-6H2,1H3,(H,10,11)/t2*7-/m00/s1
InChIKeyZTCISUWBWFVAJF-VGMFFHCQSA-N
MW314.43 g/mol
LogP1.35
Rot. Bonds4

About ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid

ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid (PubChem CID 162213021) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid
PubChem CID162213021
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nameethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid
SMILESCCN1CCC[C@H](C(=O)O)C1.CCOC(=O)[C@H]1CCCNC1
InChIInChI=1S/2C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7;1-2-9-5-3-4-7(6-9)8(10)11/h7,9H,2-6H2,1H3;7H,2-6H2,1H3,(H,10,11)/t2*7-/m00/s1
InChIKeyZTCISUWBWFVAJF-VGMFFHCQSA-N
XLogP1.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid?
The IUPAC name of ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid (CID 162213021) is ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid is CCN1CCC[C@H](C(=O)O)C1.CCOC(=O)[C@H]1CCCNC1.
What is the InChIKey of ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid?
The InChIKey is ZTCISUWBWFVAJF-VGMFFHCQSA-N. The full InChI is InChI=1S/2C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7;1-2-9-5-3-4-7(6-9)8(10)11/h7,9H,2-6H2,1H3;7H,2-6H2,1H3,(H,10,11)/t2*7-/m00/s1.
What are the key properties of ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid?
ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-piperidine-3-carboxylate;(3S)-1-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 162213021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).