benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C19H21NO4 — CID 141238676

IUPACbenzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C(C#N)C(OC(C)=O)C1C(C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C19H21NO4/c1-12(10-20)17(24-13(2)21)15-16(19(15,3)4)18(22)23-11-14-8-6-5-7-9-14/h5-9,15-17H,1,11H2,2-4H3
InChIKeyYTXIITONGUUKBP-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.01
Rot. Bonds6

About benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate

benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 141238676) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID141238676
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C(C#N)C(OC(C)=O)C1C(C(=O)OCc2ccccc2)C1(C)C
InChIInChI=1S/C19H21NO4/c1-12(10-20)17(24-13(2)21)15-16(19(15,3)4)18(22)23-11-14-8-6-5-7-9-14/h5-9,15-17H,1,11H2,2-4H3
InChIKeyYTXIITONGUUKBP-UHFFFAOYSA-N
XLogP3.01
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-(2-cyano-1-prop-1-en-2-yloxyprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88902523
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate
CID 8785
dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
CID 18664013
trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70577671
benzyl acetate;formonitrile
CID 175329925
2-phenylmethoxyprop-2-enenitrile
CID 23172777
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 141238676) is benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate is C=C(C#N)C(OC(C)=O)C1C(C(=O)OCc2ccccc2)C1(C)C.
What is the InChIKey of benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is YTXIITONGUUKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(10-20)17(24-13(2)21)15-16(19(15,3)4)18(22)23-11-14-8-6-5-7-9-14/h5-9,15-17H,1,11H2,2-4H3.
What are the key properties of benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-acetyloxy-2-cyanoprop-2-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 141238676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).