tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate

C15H15NO2 — CID 102107998

IUPACtert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C#N)C=C1c1ccccc1
InChIInChI=1S/C15H15NO2/c1-14(2,3)18-13(17)15(10-16)9-12(15)11-7-5-4-6-8-11/h4-9H,1-3H3/t15-/m1/s1
InChIKeyZDUBJEJXHABBFQ-OAHLLOKOSA-N
MW241.29 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate

tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate (PubChem CID 102107998) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate
PubChem CID102107998
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nametert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C#N)C=C1c1ccccc1
InChIInChI=1S/C15H15NO2/c1-14(2,3)18-13(17)15(10-16)9-12(15)11-7-5-4-6-8-11/h4-9H,1-3H3/t15-/m1/s1
InChIKeyZDUBJEJXHABBFQ-OAHLLOKOSA-N
XLogP2.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
tert-butyl 4-cyano-1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 125499727
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl (1S,2R,3S)-1-cyano-2-phenyl-3-propylsulfonylcyclopropane-1-carboxylate
CID 71236966
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
tert-butyl 2-cyano-2-phenoxypropanoate
CID 139826805
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
CID 162139404
CID 162139404
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate
CID 102295144

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate (CID 102107998) is tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(C#N)C=C1c1ccccc1.
What is the InChIKey of tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate?
The InChIKey is ZDUBJEJXHABBFQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15NO2/c1-14(2,3)18-13(17)15(10-16)9-12(15)11-7-5-4-6-8-11/h4-9H,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate?
tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-cyano-2-phenylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 102107998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).