methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate

C20H27NO3 — CID 146608044

IUPACmethyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate
SMILESC=CC[C@]1(CCCC(=O)OC)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H27NO3/c1-3-12-20(13-7-11-18(22)24-2)14-8-15-21(16-20)19(23)17-9-5-4-6-10-17/h3-6,9-10H,1,7-8,11-16H2,2H3/t20-/m0/s1
InChIKeyDGDRCOWHQBILCQ-FQEVSTJZSA-N
MW329.44 g/mol
LogP3.83
Rot. Bonds7

About methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate

methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate (PubChem CID 146608044) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate
PubChem CID146608044
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namemethyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate
SMILESC=CC[C@]1(CCCC(=O)OC)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H27NO3/c1-3-12-20(13-7-11-18(22)24-2)14-8-15-21(16-20)19(23)17-9-5-4-6-10-17/h3-6,9-10H,1,7-8,11-16H2,2H3/t20-/m0/s1
InChIKeyDGDRCOWHQBILCQ-FQEVSTJZSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 97139764
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97112903
(3-chloro-4-fluorophenyl)-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 72905035
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]-phenylmethanone
CID 89369712
methyl 5-(2-benzoyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)pentanoate
CID 175679386
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
tert-butyl (5R)-3-benzoyl-5-(3-methoxy-3-oxopropyl)-4-oxo-5-prop-2-enyl-1,3-diazinane-1-carboxylate
CID 175731302
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 72908400
(5-chloro-3-pyridinyl)-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]methanone
CID 97152590
1-[3-[[4-[1-benzoyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-prop-2-enylpiperidin-3-yl]phenyl]methyl]-3-prop-2-enylpiperidin-1-yl]ethanone
CID 123903842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate?
The IUPAC name of methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate (CID 146608044) is methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate?
The canonical SMILES for methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate is C=CC[C@]1(CCCC(=O)OC)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate?
The InChIKey is DGDRCOWHQBILCQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-12-20(13-7-11-18(22)24-2)14-8-15-21(16-20)19(23)17-9-5-4-6-10-17/h3-6,9-10H,1,7-8,11-16H2,2H3/t20-/m0/s1.
What are the key properties of methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate?
methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate has a molecular weight of 329.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate is sourced from PubChem (CID 146608044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).