[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C23H29N3O5 — CID 7991950

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)NC(=O)NC1CCCC1
InChIInChI=1S/C23H29N3O5/c27-20(25-23(30)24-19-8-4-5-9-19)16-31-22(29)18-12-14-26(15-13-18)21(28)11-10-17-6-2-1-3-7-17/h1-3,6-7,10-11,18-19H,4-5,8-9,12-16H2,(H2,24,25,27,30)/b11-10+
InChIKeyZSBWHGKEXMHXPV-ZHACJKMWSA-N
MW427.50 g/mol
LogP2.25
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 7991950) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID7991950
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)NC(=O)NC1CCCC1
InChIInChI=1S/C23H29N3O5/c27-20(25-23(30)24-19-8-4-5-9-19)16-31-22(29)18-12-14-26(15-13-18)21(28)11-10-17-6-2-1-3-7-17/h1-3,6-7,10-11,18-19H,4-5,8-9,12-16H2,(H2,24,25,27,30)/b11-10+
InChIKeyZSBWHGKEXMHXPV-ZHACJKMWSA-N
XLogP2.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55401757
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31653002
pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 43009269
[2-(3-fluorophenyl)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 8676972
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31728468
4-phenoxy-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]butanamide
CID 108561185
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486431
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-phenylprop-2-enoyl)-1,3-thiazolidine-4-carboxylate
CID 91942024
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55371333
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663810

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 7991950) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is ZSBWHGKEXMHXPV-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H29N3O5/c27-20(25-23(30)24-19-8-4-5-9-19)16-31-22(29)18-12-14-26(15-13-18)21(28)11-10-17-6-2-1-3-7-17/h1-3,6-7,10-11,18-19H,4-5,8-9,12-16H2,(H2,24,25,27,30)/b11-10+.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 7991950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).