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

C20H35N3O4 — CID 108919770

IUPACtert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)/C=C/C(=O)N1CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H35N3O4/c1-19(2,3)11-7-17(25)23-13-9-15(10-14-23)22-16(24)8-12-21-18(26)27-20(4,5)6/h7,11,15H,8-10,12-14H2,1-6H3,(H,21,26)(H,22,24)/b11-7+
InChIKeyUUGXCJNSVBYFNR-YRNVUSSQSA-N
MW381.52 g/mol
LogP2.61
Rot. Bonds5

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

tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 108919770) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID108919770
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Nametert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)/C=C/C(=O)N1CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H35N3O4/c1-19(2,3)11-7-17(25)23-13-9-15(10-14-23)22-16(24)8-12-21-18(26)27-20(4,5)6/h7,11,15H,8-10,12-14H2,1-6H3,(H,21,26)(H,22,24)/b11-7+
InChIKeyUUGXCJNSVBYFNR-YRNVUSSQSA-N
XLogP2.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919736
tert-butyl N-[3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558938
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548224
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919724
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481
tert-butyl N-[3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919722
tert-butyl N-[3-[(1-cyclobutylpiperidin-4-yl)amino]-3-oxopropyl]carbamate
CID 122152143
tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919554
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759
tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548266
tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate
CID 115599752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate (CID 108919770) is tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)/C=C/C(=O)N1CCC(NC(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is UUGXCJNSVBYFNR-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-19(2,3)11-7-17(25)23-13-9-15(10-14-23)22-16(24)8-12-21-18(26)27-20(4,5)6/h7,11,15H,8-10,12-14H2,1-6H3,(H,21,26)(H,22,24)/b11-7+.
What are the key properties of tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).