tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate

C22H31N3O4 — CID 108920361

IUPACtert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)/C=C/C1CCCC1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-15-14-20(27)25-18-11-7-6-10-17(18)24-19(26)13-12-16-8-4-5-9-16/h6-7,10-13,16H,4-5,8-9,14-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b13-12+
InChIKeyDVSCTVKBPCCJQX-OUKQBFOZSA-N
MW401.51 g/mol
LogP4.22
Rot. Bonds7

About tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate (PubChem CID 108920361) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
PubChem CID108920361
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)/C=C/C1CCCC1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-15-14-20(27)25-18-11-7-6-10-17(18)24-19(26)13-12-16-8-4-5-9-16/h6-7,10-13,16H,4-5,8-9,14-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b13-12+
InChIKeyDVSCTVKBPCCJQX-OUKQBFOZSA-N
XLogP4.22
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.22
H-Bond Donors ≤ 53
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-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921130
tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920736
tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921513
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl N-[2-[2-(cyclopentanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917443
tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921123
tert-butyl N-[3-oxo-3-[2-[(4-phenylbenzoyl)amino]anilino]propyl]carbamate
CID 108920192
tert-butyl N-[3-[2-[(4-fluorobenzoyl)amino]anilino]-3-oxopropyl]carbamate
CID 108920191
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate (CID 108920361) is tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)/C=C/C1CCCC1.
What is the InChIKey of tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
The InChIKey is DVSCTVKBPCCJQX-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)23-15-14-20(27)25-18-11-7-6-10-17(18)24-19(26)13-12-16-8-4-5-9-16/h6-7,10-13,16H,4-5,8-9,14-15H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/b13-12+.
What are the key properties of tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).