cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C16H21NO3 — CID 7778091

IUPACcis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@H]2C[C@H]2C)cc1
InChIInChI=1S/C16H21NO3/c1-10(2)12-4-6-13(7-5-12)17-15(18)9-20-16(19)14-8-11(14)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)/t11-,14+/m1/s1
InChIKeyFCJSOKHBYXCBQJ-RISCZKNCSA-N
MW275.35 g/mol
LogP2.95
Rot. Bonds5

About cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7778091) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7778091
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namecis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@H]2C[C@H]2C)cc1
InChIInChI=1S/C16H21NO3/c1-10(2)12-4-6-13(7-5-12)17-15(18)9-20-16(19)14-8-11(14)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)/t11-,14+/m1/s1
InChIKeyFCJSOKHBYXCBQJ-RISCZKNCSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553
propan-2-yl 4-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 8019758
cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020721
trans-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778054
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
2-[(2-methylpropan-2-yl)oxy]-N-(4-propan-2-ylphenyl)acetamide
CID 112604884
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020711
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5006665
cis-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7952589
trans-[2-(3-acetamidoanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776746
cis-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 2097889

Frequently Asked Questions

What is the IUPAC name of cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 7778091) is cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)[C@H]2C[C@H]2C)cc1.
What is the InChIKey of cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is FCJSOKHBYXCBQJ-RISCZKNCSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10(2)12-4-6-13(7-5-12)17-15(18)9-20-16(19)14-8-11(14)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,17,18)/t11-,14+/m1/s1.
What are the key properties of cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7778091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).