trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C14H16INO3 — CID 2359464

IUPACtrans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C14H16INO3/c1-8-6-11(8)14(18)19-7-13(17)16-12-4-3-10(15)5-9(12)2/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)/t8-,11-/m1/s1
InChIKeyUSVIBLVGRLWWNN-LDYMZIIASA-N
MW373.19 g/mol
LogP2.74
Rot. Bonds4

About trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 2359464) has the molecular formula C14H16INO3 and a molecular weight of 373.19 g/mol. Its IUPAC name is trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID2359464
Molecular FormulaC14H16INO3
Molecular Weight373.19 g/mol
Exact Mass373.02
IUPAC Nametrans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)[C@@H]1C[C@H]1C
InChIInChI=1S/C14H16INO3/c1-8-6-11(8)14(18)19-7-13(17)16-12-4-3-10(15)5-9(12)2/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)/t8-,11-/m1/s1
InChIKeyUSVIBLVGRLWWNN-LDYMZIIASA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23912620
cis-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776614
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3691417
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
cis-[2-(2,3-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020700
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23986800

Frequently Asked Questions

What is the IUPAC name of trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 2359464) is trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is Cc1cc(I)ccc1NC(=O)COC(=O)[C@@H]1C[C@H]1C.
What is the InChIKey of trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is USVIBLVGRLWWNN-LDYMZIIASA-N. The full InChI is InChI=1S/C14H16INO3/c1-8-6-11(8)14(18)19-7-13(17)16-12-4-3-10(15)5-9(12)2/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)/t8-,11-/m1/s1.
What are the key properties of trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 373.19 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2359464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).