tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate

C21H28ClN3O4 — CID 108916822

IUPACtert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-14-19(27)25-12-10-16(11-13-25)24-18(26)9-8-15-6-4-5-7-17(15)22/h4-9,16H,10-14H2,1-3H3,(H,23,28)(H,24,26)/b9-8+
InChIKeyIFRCXCLFAFEQAZ-CMDGGOBGSA-N
MW421.93 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916822) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916822
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)/C=C/c2ccccc2Cl)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-14-19(27)25-12-10-16(11-13-25)24-18(26)9-8-15-6-4-5-7-17(15)22/h4-9,16H,10-14H2,1-3H3,(H,23,28)(H,24,26)/b9-8+
InChIKeyIFRCXCLFAFEQAZ-CMDGGOBGSA-N
XLogP2.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390
tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916790
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916056
tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916782
3-(2-chlorophenyl)-N-cyclooctylprop-2-enamide
CID 966037
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919736
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60809194
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108916822) is tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)/C=C/c2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IFRCXCLFAFEQAZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-14-19(27)25-12-10-16(11-13-25)24-18(26)9-8-15-6-4-5-7-17(15)22/h4-9,16H,10-14H2,1-3H3,(H,23,28)(H,24,26)/b9-8+.
What are the key properties of tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 421.93 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).