(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid

C19H25NO3 — CID 122399337

IUPAC(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCC1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H25NO3/c21-18(22)13-7-2-1-6-11-17-12-8-14-20(19(17)23)15-16-9-4-3-5-10-16/h3-5,7,9-10,13,17H,1-2,6,8,11-12,14-15H2,(H,21,22)/b13-7+
InChIKeyOHRQPKIXASICNY-NTUHNPAUSA-N
MW315.41 g/mol
LogP3.63
Rot. Bonds8

About (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid

(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid (PubChem CID 122399337) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid
PubChem CID122399337
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid
SMILESO=C(O)/C=C/CCCCC1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H25NO3/c21-18(22)13-7-2-1-6-11-17-12-8-14-20(19(17)23)15-16-9-4-3-5-10-16/h3-5,7,9-10,13,17H,1-2,6,8,11-12,14-15H2,(H,21,22)/b13-7+
InChIKeyOHRQPKIXASICNY-NTUHNPAUSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(E)-7-chloro-6-methylhept-5-enyl]piperidin-2-one
CID 15127275
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
(E)-3-(1-benzyl-2-oxopiperidin-3-yl)-2-hydroxyprop-1-ene-1-diazonium
CID 10707247
(3R)-1-benzyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 164638859
methoxycarbonyl 2-(1-benzyl-2-oxopiperidin-3-yl)acetate
CID 10756957
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
7-[(3R,4S)-4-(2-benzylsulfanylethyl)thiolan-3-yl]hept-2-enoic acid
CID 70399594
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395

Frequently Asked Questions

What is the IUPAC name of (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid?
The IUPAC name of (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid (CID 122399337) is (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid.
What is the SMILES notation for (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid?
The canonical SMILES for (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid is O=C(O)/C=C/CCCCC1CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid?
The InChIKey is OHRQPKIXASICNY-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H25NO3/c21-18(22)13-7-2-1-6-11-17-12-8-14-20(19(17)23)15-16-9-4-3-5-10-16/h3-5,7,9-10,13,17H,1-2,6,8,11-12,14-15H2,(H,21,22)/b13-7+.
What are the key properties of (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid?
(E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid has a molecular weight of 315.41 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(1-benzyl-2-oxopiperidin-3-yl)hept-2-enoic acid is sourced from PubChem (CID 122399337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).