tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

C20H33N3O4 — CID 108916698

IUPACtert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESC/C(=C\C(=O)NCC1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C20H33N3O4/c1-14(16-5-6-16)11-17(24)21-12-15-7-9-23(10-8-15)18(25)13-22-19(26)27-20(2,3)4/h11,15-16H,5-10,12-13H2,1-4H3,(H,21,24)(H,22,26)/b14-11+
InChIKeyQZVFDHLMWSERTM-SDNWHVSQSA-N
MW379.50 g/mol
LogP2.22
Rot. Bonds6

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

tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108916698) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108916698
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Nametert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESC/C(=C\C(=O)NCC1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C20H33N3O4/c1-14(16-5-6-16)11-17(24)21-12-15-7-9-23(10-8-15)18(25)13-22-19(26)27-20(2,3)4/h11,15-16H,5-10,12-13H2,1-4H3,(H,21,24)(H,22,26)/b14-11+
InChIKeyQZVFDHLMWSERTM-SDNWHVSQSA-N
XLogP2.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.22
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-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[(cyclopropanecarbonylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916482
tert-butyl N-[2-[4-[[(2-cyclopentylideneacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916688
tert-butyl N-[2-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916630
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
CID 108916112
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[2-oxo-2-[(1-prop-2-enoylpiperidin-4-yl)methylamino]ethyl]carbamate
CID 108916663
tert-butyl N-[3-[3-[[(E)-3-cyclopropylbut-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921729
tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919554
tert-butyl N-[2-[4-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916516
tert-butyl N-[2-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108916698) is tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is C/C(=C\C(=O)NCC1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is QZVFDHLMWSERTM-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-14(16-5-6-16)11-17(24)21-12-15-7-9-23(10-8-15)18(25)13-22-19(26)27-20(2,3)4/h11,15-16H,5-10,12-13H2,1-4H3,(H,21,24)(H,22,26)/b14-11+.
What are the key properties of tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 379.50 g/mol, XLogP of 2.22, 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-[[[(E)-3-cyclopropylbut-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).