tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

C21H37N3O4 — CID 108919554

IUPACtert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)/C=C/C(=O)NCC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H37N3O4/c1-20(2,3)11-7-17(25)23-15-16-9-13-24(14-10-16)18(26)8-12-22-19(27)28-21(4,5)6/h7,11,16H,8-10,12-15H2,1-6H3,(H,22,27)(H,23,25)/b11-7+
InChIKeyOLQXFHMVNIZEFI-YRNVUSSQSA-N
MW395.54 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919554) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID108919554
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nametert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)/C=C/C(=O)NCC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H37N3O4/c1-20(2,3)11-7-17(25)23-15-16-9-13-24(14-10-16)18(26)8-12-22-19(27)28-21(4,5)6/h7,11,16H,8-10,12-15H2,1-6H3,(H,22,27)(H,23,25)/b11-7+
InChIKeyOLQXFHMVNIZEFI-YRNVUSSQSA-N
XLogP2.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.86
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-[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919516
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759
tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919770
tert-butyl N-[2-(1-butanoylpiperidin-4-yl)ethyl]carbamate
CID 177056107
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481
tert-butyl N-[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919244
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 108919554) is tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)/C=C/C(=O)NCC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is OLQXFHMVNIZEFI-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-20(2,3)11-7-17(25)23-15-16-9-13-24(14-10-16)18(26)8-12-22-19(27)28-21(4,5)6/h7,11,16H,8-10,12-15H2,1-6H3,(H,22,27)(H,23,25)/b11-7+.
What are the key properties of tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).