tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate

C21H28ClN3O4 — CID 108918934

IUPACtert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-11-10-19(27)25-14-12-24(13-15-25)18(26)9-6-16-4-7-17(22)8-5-16/h4-9H,10-15H2,1-3H3,(H,23,28)/b9-6+
InChIKeyRFISIHVURLSTEK-RMKNXTFCSA-N
MW421.93 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108918934) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID108918934
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-11-10-19(27)25-14-12-24(13-15-25)18(26)9-6-16-4-7-17(22)8-5-16/h4-9H,10-15H2,1-3H3,(H,23,28)/b9-6+
InChIKeyRFISIHVURLSTEK-RMKNXTFCSA-N
XLogP2.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
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-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108919035
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938
tert-butyl N-[3-[4-[(E)-3-cyclopentylprop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918943
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate
CID 9475072
tert-butyl N-[2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916182
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate (CID 108918934) is tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is RFISIHVURLSTEK-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-21(2,3)29-20(28)23-11-10-19(27)25-14-12-24(13-15-25)18(26)9-6-16-4-7-17(22)8-5-16/h4-9H,10-15H2,1-3H3,(H,23,28)/b9-6+.
What are the key properties of tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 421.93 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108918934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).