methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

C18H20ClNO5 — CID 7867913

IUPACmethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClNO5/c1-24-18(23)14-8-10-20(11-9-14)16(21)12-25-17(22)7-4-13-2-5-15(19)6-3-13/h2-7,14H,8-12H2,1H3/b7-4+
InChIKeySMUZOPWIOZIQGU-QPJJXVBHSA-N
MW365.81 g/mol
LogP2.31
Rot. Bonds5

About methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 7867913) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID7867913
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Namemethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClNO5/c1-24-18(23)14-8-10-20(11-9-14)16(21)12-25-17(22)7-4-13-2-5-15(19)6-3-13/h2-7,14H,8-12H2,1H3/b7-4+
InChIKeySMUZOPWIOZIQGU-QPJJXVBHSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2388361
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018611
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 30505162
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867862
methyl 1-[2-(2-amino-3-chlorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 17435665
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022379
(2-oxo-2-piperidin-1-ylethyl) 3-(4-fluorophenyl)prop-2-enoate
CID 5007426
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2642079
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018660
ethyl 1-[2-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 31983589
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42968024

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (CID 7867913) is methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is SMUZOPWIOZIQGU-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H20ClNO5/c1-24-18(23)14-8-10-20(11-9-14)16(21)12-25-17(22)7-4-13-2-5-15(19)6-3-13/h2-7,14H,8-12H2,1H3/b7-4+.
What are the key properties of methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 365.81 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7867913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).