[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C16H16ClN3O4 — CID 8607628

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c17-11-5-3-10(4-6-11)13(20-16(18)23)8-15(22)24-9-14(21)12-2-1-7-19-12/h1-7,13,19H,8-9H2,(H3,18,20,23)/t13-/m1/s1
InChIKeyCPWFBJXHEHPZHR-CYBMUJFWSA-N
MW349.77 g/mol
LogP2.19
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607628) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8607628
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O4/c17-11-5-3-10(4-6-11)13(20-16(18)23)8-15(22)24-9-14(21)12-2-1-7-19-12/h1-7,13,19H,8-9H2,(H3,18,20,23)/t13-/m1/s1
InChIKeyCPWFBJXHEHPZHR-CYBMUJFWSA-N
XLogP2.19
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate with MolForge

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2547791
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608051
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606797
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112
(2-chloro-6-fluorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608777

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607628) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is NC(=O)N[C@H](CC(=O)OCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is CPWFBJXHEHPZHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c17-11-5-3-10(4-6-11)13(20-16(18)23)8-15(22)24-9-14(21)12-2-1-7-19-12/h1-7,13,19H,8-9H2,(H3,18,20,23)/t13-/m1/s1.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 349.77 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).