(E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine

C20H33NO6S — CID 160764694

IUPAC(E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine
SMILESC.CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1.O=C(O)/C=C/OCO
InChIInChI=1S/C15H23NO2S.C4H6O4.CH4/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;5-3-8-2-1-4(6)7;/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1-2,5H,3H2,(H,6,7);1H4/b;2-1+;/t14-;;/m1../s1
InChIKeyRYNIVLLUMONZBR-DYXZTDSXSA-N
MW415.55 g/mol
LogP2.87
Rot. Bonds7

About (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine

(E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine (PubChem CID 160764694) has the molecular formula C20H33NO6S and a molecular weight of 415.55 g/mol. Its IUPAC name is (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine.

Molecular Properties

Compound Name(E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine
PubChem CID160764694
Molecular FormulaC20H33NO6S
Molecular Weight415.55 g/mol
Exact Mass415.20
IUPAC Name(E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine
SMILESC.CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1.O=C(O)/C=C/OCO
InChIInChI=1S/C15H23NO2S.C4H6O4.CH4/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;5-3-8-2-1-4(6)7;/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1-2,5H,3H2,(H,6,7);1H4/b;2-1+;/t14-;;/m1../s1
InChIKeyRYNIVLLUMONZBR-DYXZTDSXSA-N
XLogP2.87
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylsulfonylphenyl)-1-propylpiperidine
CID 22283003
3-phenyl-1-propylpiperidine
CID 12937946
(3S)-3-(3-methylsulfonylphenyl)-1-phenylpiperidine
CID 151743703
[3-(1-propylpiperidin-3-yl)phenyl] 2,2-dimethylpropanoate
CID 23045628
[3-[(3S)-1-propylpiperidin-3-yl]phenyl] 2,2-dimethylpropanoate
CID 70348607
3-(3-methylsulfonylphenyl)-1-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[3-(3-methylsulfonylphenyl)piperidin-1-yl]propan-2-yl]oxypropyl]piperidine;hydrochloride
CID 142768118
1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
CID 3053803
2-methylsulfonyl-N-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]acetamide
CID 95230194
3-[(3S)-1-butylpiperidin-3-yl]phenol
CID 12937975
4-(3-methylsulfonylphenyl)-1-propyl-3,6-dihydro-2H-pyridine;4-(3-methylsulfonylphenyl)-1-propylpiperidine
CID 158119172
CID 157039961
CID 157039961
(3S)-1-propyl-3-(3-thiophen-3-ylphenyl)piperidine
CID 11778702

Frequently Asked Questions

What is the IUPAC name of (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
The IUPAC name of (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine (CID 160764694) is (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine.
What is the SMILES notation for (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
The canonical SMILES for (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine is C.CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1.O=C(O)/C=C/OCO.
What is the InChIKey of (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
The InChIKey is RYNIVLLUMONZBR-DYXZTDSXSA-N. The full InChI is InChI=1S/C15H23NO2S.C4H6O4.CH4/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18;5-3-8-2-1-4(6)7;/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3;1-2,5H,3H2,(H,6,7);1H4/b;2-1+;/t14-;;/m1../s1.
What are the key properties of (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine?
(E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine has a molecular weight of 415.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(hydroxymethoxy)prop-2-enoic acid;methane;(3S)-3-(3-methylsulfonylphenyl)-1-propylpiperidine is sourced from PubChem (CID 160764694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).