tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate

C16H20N2O3 — CID 134875814

IUPACtert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(18)11-13(19)12-7-5-4-6-8-12/h4-8,11,17H,9-10H2,1-3H3/b14-11-
InChIKeyBYXWKSWYBQRCFC-KAMYIIQDSA-N
MW288.35 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate

tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate (PubChem CID 134875814) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate
PubChem CID134875814
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(18)11-13(19)12-7-5-4-6-8-12/h4-8,11,17H,9-10H2,1-3H3/b14-11-
InChIKeyBYXWKSWYBQRCFC-KAMYIIQDSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 2-(2-imidazolidinylidene)-1-phenyl-
CID 821546
8-benzoyl-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 10331855
N-(3-oxo-3-phenylpropyl)imidazolidin-2-one
CID 11183562
tert-butyl (2E)-2-phenacylideneimidazolidine-1-carboxylate
CID 21608204
Ethanone, 2-(2-imidazolidinylidene)-1-(4-methylphenyl)-
CID 10655727
Tert-butyl 2-benzamidopyrrolidine-1-carboxylate
CID 141444006
tert-butyl N-[(1E,3Z)-1-amino-3-[2-(4-fluorophenyl)-2-oxoethyl]hexa-1,3,5-trienyl]-N-propan-2-ylcarbamate
CID 88913038
(2E)-1-(4-fluorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone
CID 141152785
methyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
CID 13696686
N-methyl-8-benzoyl-5-oxo-1,2,3,5-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 129749931
8-benzoyl-N-ethyl-5-oxo-1,2,3,5-tetrahydro-imidazo[1,2-a]pyridine-6-carboxamide
CID 129750392
ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
CID 10265997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate (CID 134875814) is tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCN/C1=C/C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate?
The InChIKey is BYXWKSWYBQRCFC-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(18)11-13(19)12-7-5-4-6-8-12/h4-8,11,17H,9-10H2,1-3H3/b14-11-.
What are the key properties of tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate?
tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate is sourced from PubChem (CID 134875814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).