trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C20H19ClN2O4 — CID 9230641

IUPACtrans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4/c1-12-10-16(12)20(26)27-11-18(24)23-17-5-3-2-4-15(17)19(25)22-14-8-6-13(21)7-9-14/h2-9,12,16H,10-11H2,1H3,(H,22,25)(H,23,24)/t12-,16-/m1/s1
InChIKeyZTFDEMNZMXNJKN-MLGOLLRUSA-N
MW386.84 g/mol
LogP3.73
Rot. Bonds6

About trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230641) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230641
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Nametrans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4/c1-12-10-16(12)20(26)27-11-18(24)23-17-5-3-2-4-15(17)19(25)22-14-8-6-13(21)7-9-14/h2-9,12,16H,10-11H2,1H3,(H,22,25)(H,23,24)/t12-,16-/m1/s1
InChIKeyZTFDEMNZMXNJKN-MLGOLLRUSA-N
XLogP3.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-[2-(2-acetylanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777163
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791
[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] propanoate
CID 9015149
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
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020642
cis-[2-(2,3-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020700
N-(4-chlorophenyl)-2-[(2-phenylmethoxyacetyl)amino]benzamide
CID 55466370
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] cyclopentanecarboxylate
CID 8020094
trans-[2-oxo-2-(2-phenylanilino)ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019795
cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778091
[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553

Frequently Asked Questions

What is the IUPAC name of trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 9230641) is trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is ZTFDEMNZMXNJKN-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12-10-16(12)20(26)27-11-18(24)23-17-5-3-2-4-15(17)19(25)22-14-8-6-13(21)7-9-14/h2-9,12,16H,10-11H2,1H3,(H,22,25)(H,23,24)/t12-,16-/m1/s1.
What are the key properties of trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).