tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate

C22H33N3O4 — CID 108916489

IUPACtert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)24-16-19(26)23-15-18-11-13-25(14-12-18)20(27)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyILSMNAKNKJTJAR-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.50
Rot. Bonds7

About tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate (PubChem CID 108916489) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
PubChem CID108916489
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nametert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)24-16-19(26)23-15-18-11-13-25(14-12-18)20(27)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyILSMNAKNKJTJAR-UHFFFAOYSA-N
XLogP2.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612
tert-butyl N-[2-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916401
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
tert-butyl N-[2-[[1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916415
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
tert-butyl N-[2-[[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916531
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[2-[[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916653
tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate (CID 108916489) is tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate?
The InChIKey is ILSMNAKNKJTJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-22(2,3)29-21(28)24-16-19(26)23-15-18-11-13-25(14-12-18)20(27)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 108916489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).