tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate

C21H30ClN3O4 — CID 108916790

IUPACtert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O4/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/h4-7,16H,8-14H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyVNLNKJLEQBHOLU-UHFFFAOYSA-N
MW423.94 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916790) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916790
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Nametert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)CCc2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O4/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/h4-7,16H,8-14H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyVNLNKJLEQBHOLU-UHFFFAOYSA-N
XLogP2.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[3-[4-[3-(2-methoxyphenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
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tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate
CID 66591390
tert-butyl N-[2-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916782
tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548176
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
tert-butyl N-[2-[[1-(3-chloropropanoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108916790) is tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCC(NC(=O)CCc2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is VNLNKJLEQBHOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4/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/h4-7,16H,8-14H2,1-3H3,(H,23,28)(H,24,26).
What are the key properties of tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 423.94 g/mol, XLogP of 2.90, 6 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-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).