cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C16H19Cl2NO3 — CID 7778229

IUPACcis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-8-6-13(8)16(21)22-10(3)15(20)19-9(2)12-5-4-11(17)7-14(12)18/h4-5,7-10,13H,6H2,1-3H3,(H,19,20)/t8-,9+,10+,13+/m1/s1
InChIKeyZDOGVCNFRHGPBA-QYTUQVAYSA-N
MW344.24 g/mol
LogP3.76
Rot. Bonds5

About cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7778229) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7778229
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Namecis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-8-6-13(8)16(21)22-10(3)15(20)19-9(2)12-5-4-11(17)7-14(12)18/h4-5,7-10,13H,6H2,1-3H3,(H,19,20)/t8-,9+,10+,13+/m1/s1
InChIKeyZDOGVCNFRHGPBA-QYTUQVAYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 31200966
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8760068
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609676
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749541
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783935
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673431
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715044
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9066029

Frequently Asked Questions

What is the IUPAC name of cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 7778229) is cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is ZDOGVCNFRHGPBA-QYTUQVAYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c1-8-6-13(8)16(21)22-10(3)15(20)19-9(2)12-5-4-11(17)7-14(12)18/h4-5,7-10,13H,6H2,1-3H3,(H,19,20)/t8-,9+,10+,13+/m1/s1.
What are the key properties of cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 344.24 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7778229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).