[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

C15H14Cl2N2O3 — CID 8549671

IUPAC[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc[nH]1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O3/c1-9(10-4-5-11(16)12(17)7-10)19-14(20)8-22-15(21)13-3-2-6-18-13/h2-7,9,18H,8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyCKEUVBSJBCHMPP-SECBINFHSA-N
MW341.19 g/mol
LogP3.36
Rot. Bonds5

About [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8549671) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8549671
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc[nH]1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O3/c1-9(10-4-5-11(16)12(17)7-10)19-14(20)8-22-15(21)13-3-2-6-18-13/h2-7,9,18H,8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyCKEUVBSJBCHMPP-SECBINFHSA-N
XLogP3.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785802
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1H-pyrrole-2-carboxylate
CID 8544696
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 31395963
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550275
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532627
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 46792843
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602255
2-(2-aminoethoxy)-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 79473884
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7957969
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46819019

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8549671) is [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc[nH]1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is CKEUVBSJBCHMPP-SECBINFHSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-9(10-4-5-11(16)12(17)7-10)19-14(20)8-22-15(21)13-3-2-6-18-13/h2-7,9,18H,8H2,1H3,(H,19,20)/t9-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).