methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate

C18H21F2NO4 — CID 75396811

IUPACmethyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CCCN(C(=O)/C=C/c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C18H21F2NO4/c1-24-17(23)11-14-3-2-10-21(12-14)16(22)9-6-13-4-7-15(8-5-13)25-18(19)20/h4-9,14,18H,2-3,10-12H2,1H3/b9-6+
InChIKeyMGJYSMUVSDCQQM-RMKNXTFCSA-N
MW353.37 g/mol
LogP3.10
Rot. Bonds6

About methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate

methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate (PubChem CID 75396811) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate
PubChem CID75396811
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Namemethyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate
SMILESCOC(=O)CC1CCCN(C(=O)/C=C/c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C18H21F2NO4/c1-24-17(23)11-14-3-2-10-21(12-14)16(22)9-6-13-4-7-15(8-5-13)25-18(19)20/h4-9,14,18H,2-3,10-12H2,1H3/b9-6+
InChIKeyMGJYSMUVSDCQQM-RMKNXTFCSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[(3R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 42119464
N-cyclopropyl-3-[(3S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 42119469
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
(E)-3-(4-methoxyphenyl)-1-[(3R)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 898049
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
4-[(E)-3-[(3S)-3-(2-amino-2-oxoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 95786379
methyl 4-[(E)-3-oxo-3-[3-(phenoxymethyl)piperidin-1-yl]prop-1-enyl]benzoate
CID 86971190
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111560958
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate (CID 75396811) is methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate is COC(=O)CC1CCCN(C(=O)/C=C/c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate?
The InChIKey is MGJYSMUVSDCQQM-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-24-17(23)11-14-3-2-10-21(12-14)16(22)9-6-13-4-7-15(8-5-13)25-18(19)20/h4-9,14,18H,2-3,10-12H2,1H3/b9-6+.
What are the key properties of methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate?
methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate has a molecular weight of 353.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 75396811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).