[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C16H17ClN2O3 — CID 7284674

IUPAC[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccn1C)c1ccccc1Cl
InChIInChI=1S/C16H17ClN2O3/c1-11(12-6-3-4-7-13(12)17)18-15(20)10-22-16(21)14-8-5-9-19(14)2/h3-9,11H,10H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyKGDIQGVPGSZDLL-NSHDSACASA-N
MW320.78 g/mol
LogP2.71
Rot. Bonds5

About [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 7284674) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID7284674
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccn1C)c1ccccc1Cl
InChIInChI=1S/C16H17ClN2O3/c1-11(12-6-3-4-7-13(12)17)18-15(20)10-22-16(21)14-8-5-9-19(14)2/h3-9,11H,10H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyKGDIQGVPGSZDLL-NSHDSACASA-N
XLogP2.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284631
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647715
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980174
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209540
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 7889701
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953788
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792467
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654378
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870817

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 7284674) is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is C[C@H](NC(=O)COC(=O)c1cccn1C)c1ccccc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is KGDIQGVPGSZDLL-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-11(12-6-3-4-7-13(12)17)18-15(20)10-22-16(21)14-8-5-9-19(14)2/h3-9,11H,10H2,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 7284674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).