(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid

C19H27NO3 — CID 97117701

IUPAC(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C/C=C/c2ccccc2)C1
InChIInChI=1S/C19H27NO3/c1-23-15-7-12-19(18(21)22)11-6-14-20(16-19)13-5-10-17-8-3-2-4-9-17/h2-5,8-10H,6-7,11-16H2,1H3,(H,21,22)/b10-5+/t19-/m0/s1
InChIKeyRYGASYMICJKKEK-GSXXRBPTSA-N
MW317.43 g/mol
LogP3.29
Rot. Bonds8

About (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid

(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid (PubChem CID 97117701) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid
PubChem CID97117701
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C/C=C/c2ccccc2)C1
InChIInChI=1S/C19H27NO3/c1-23-15-7-12-19(18(21)22)11-6-14-20(16-19)13-5-10-17-8-3-2-4-9-17/h2-5,8-10H,6-7,11-16H2,1H3,(H,21,22)/b10-5+/t19-/m0/s1
InChIKeyRYGASYMICJKKEK-GSXXRBPTSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-(3-phenylprop-2-enyl)piperidine-3-carboxylic acid
CID 76986276
[(3R)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 97143432
1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 70764061
3-(3-methoxypropyl)-1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 72852523
ethyl (3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 42343526
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
(3R)-3-(3-methoxypropyl)-1-[(3-methylpyrazin-2-yl)methyl]piperidine-3-carboxylic acid
CID 97132464
(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 72876430
(3S)-3-(3-methoxypropyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97132553
1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 72855120
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid (CID 97117701) is (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(C/C=C/c2ccccc2)C1.
What is the InChIKey of (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid?
The InChIKey is RYGASYMICJKKEK-GSXXRBPTSA-N. The full InChI is InChI=1S/C19H27NO3/c1-23-15-7-12-19(18(21)22)11-6-14-20(16-19)13-5-10-17-8-3-2-4-9-17/h2-5,8-10H,6-7,11-16H2,1H3,(H,21,22)/b10-5+/t19-/m0/s1.
What are the key properties of (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid?
(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97117701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).