(3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

C12H21NO3 — CID 97154798

IUPAC(3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(CCOC)C1
InChIInChI=1S/C12H21NO3/c1-3-5-12(11(14)15)6-4-7-13(10-12)8-9-16-2/h3H,1,4-10H2,2H3,(H,14,15)/t12-/m1/s1
InChIKeyFPKOUCRJCOMEEB-GFCCVEGCSA-N
MW227.30 g/mol
LogP1.38
Rot. Bonds6

About (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97154798) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97154798
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(CCOC)C1
InChIInChI=1S/C12H21NO3/c1-3-5-12(11(14)15)6-4-7-13(10-12)8-9-16-2/h3H,1,4-10H2,2H3,(H,14,15)/t12-/m1/s1
InChIKeyFPKOUCRJCOMEEB-GFCCVEGCSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90427745
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CID 90429993
CID 90429993
CID 124178274
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CID 129267705
CID 129267705
CID 144129486
CID 144129486
CID 164068130
CID 164068130
CID 166688523
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CID 23135204
CID 23135204

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97154798) is (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(CCOC)C1.
What is the InChIKey of (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is FPKOUCRJCOMEEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-12(11(14)15)6-4-7-13(10-12)8-9-16-2/h3H,1,4-10H2,2H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97154798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).