trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C15H19NO5 — CID 8020711

IUPACtrans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]2C)cc1OC
InChIInChI=1S/C15H19NO5/c1-9-6-11(9)15(18)21-8-14(17)16-10-4-5-12(19-2)13(7-10)20-3/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyNMZSBZNTQPGAKX-MWLCHTKSSA-N
MW293.32 g/mol
LogP1.84
Rot. Bonds6

About trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020711) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8020711
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nametrans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]2C)cc1OC
InChIInChI=1S/C15H19NO5/c1-9-6-11(9)15(18)21-8-14(17)16-10-4-5-12(19-2)13(7-10)20-3/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyNMZSBZNTQPGAKX-MWLCHTKSSA-N
XLogP1.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5006665
cis-[2-[3-(dimethylsulfamoyl)-4-methoxyanilino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230598
cis-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020724
trans-[2-(3-acetamidoanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776746
[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553
trans-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2097887
cis-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 2097889
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782633
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
trans-[2-[(3,4-dipropoxyphenyl)carbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019475
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914

Frequently Asked Questions

What is the IUPAC name of trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 8020711) is trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is COc1ccc(NC(=O)COC(=O)[C@@H]2C[C@H]2C)cc1OC.
What is the InChIKey of trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is NMZSBZNTQPGAKX-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-6-11(9)15(18)21-8-14(17)16-10-4-5-12(19-2)13(7-10)20-3/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).