ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate

C17H21ClN2O3 — CID 31542176

IUPACethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN2O3/c1-2-23-17(22)20-11-9-15(10-12-20)19-16(21)8-5-13-3-6-14(18)7-4-13/h3-8,15H,2,9-12H2,1H3,(H,19,21)/b8-5+
InChIKeyJCGLUNVMOYMPJK-VMPITWQZSA-N
MW336.82 g/mol
LogP3.09
Rot. Bonds4

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

ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate (PubChem CID 31542176) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
PubChem CID31542176
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Nameethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN2O3/c1-2-23-17(22)20-11-9-15(10-12-20)19-16(21)8-5-13-3-6-14(18)7-4-13/h3-8,15H,2,9-12H2,1H3,(H,19,21)/b8-5+
InChIKeyJCGLUNVMOYMPJK-VMPITWQZSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300
ethyl 4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542271
tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868527
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]piperidine-1-carboxylate
CID 51193856
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
N-(1-acetylpiperidin-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 71901761
(E)-3-(4-chlorophenyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 108924939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate (CID 31542176) is ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is JCGLUNVMOYMPJK-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-2-23-17(22)20-11-9-15(10-12-20)19-16(21)8-5-13-3-6-14(18)7-4-13/h3-8,15H,2,9-12H2,1H3,(H,19,21)/b8-5+.
What are the key properties of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 31542176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).