(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

C17H21NO4 — CID 97148072

IUPAC(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO4/c1-2-6-17(16(19)20)7-3-8-18(11-17)10-13-4-5-14-15(9-13)22-12-21-14/h2,4-5,9H,1,3,6-8,10-12H2,(H,19,20)/t17-/m1/s1
InChIKeyCXKGMSTWYIPEHM-QGZVFWFLSA-N
MW303.36 g/mol
LogP2.66
Rot. Bonds5

About (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 97148072) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID97148072
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO4/c1-2-6-17(16(19)20)7-3-8-18(11-17)10-13-4-5-14-15(9-13)22-12-21-14/h2,4-5,9H,1,3,6-8,10-12H2,(H,19,20)/t17-/m1/s1
InChIKeyCXKGMSTWYIPEHM-QGZVFWFLSA-N
XLogP2.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72922657
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(3R)-1-(1H-imidazol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97123144
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72899060
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
(3S)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97145160
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
7-(1,3-benzodioxol-5-ylmethyl)-2-oxa-7-azaspiro[3.4]octane
CID 46889877
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
1-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72869453

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid (CID 97148072) is (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is CXKGMSTWYIPEHM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-6-17(16(19)20)7-3-8-18(11-17)10-13-4-5-14-15(9-13)22-12-21-14/h2,4-5,9H,1,3,6-8,10-12H2,(H,19,20)/t17-/m1/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97148072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).