trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C17H20N2O4 — CID 8020791

IUPACtrans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C17H20N2O4/c1-10-8-13(10)17(22)23-9-15(20)19-14-5-3-2-4-12(14)16(21)18-11-6-7-11/h2-5,10-11,13H,6-9H2,1H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyHLIKXVOBJLGGAQ-GWCFXTLKSA-N
MW316.36 g/mol
LogP1.72
Rot. Bonds6

About trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020791) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID8020791
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nametrans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C17H20N2O4/c1-10-8-13(10)17(22)23-9-15(20)19-14-5-3-2-4-12(14)16(21)18-11-6-7-11/h2-5,10-11,13H,6-9H2,1H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyHLIKXVOBJLGGAQ-GWCFXTLKSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-[2-(2-acetylanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777163
trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230641
cis-[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020412
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 40616539
2-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethoxy]acetic acid
CID 60662463
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725538
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 9454767
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535606
trans-[2-oxo-2-(2-phenylanilino)ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019795
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878545

Frequently Asked Questions

What is the IUPAC name of trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 8020791) is trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is HLIKXVOBJLGGAQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-8-13(10)17(22)23-9-15(20)19-14-5-3-2-4-12(14)16(21)18-11-6-7-11/h2-5,10-11,13H,6-9H2,1H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1.
What are the key properties of trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).