[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C17H22ClN3O4 — CID 8607880

IUPAC[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C17H22ClN3O4/c1-11(16(23)21-8-2-3-9-21)25-15(22)10-14(20-17(19)24)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H3,19,20,24)/t11-,14+/m1/s1
InChIKeyJZODOHFOVQAFPT-RISCZKNCSA-N
MW367.83 g/mol
LogP1.99
Rot. Bonds6

About [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607880) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8607880
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESC[C@@H](OC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C17H22ClN3O4/c1-11(16(23)21-8-2-3-9-21)25-15(22)10-14(20-17(19)24)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H3,19,20,24)/t11-,14+/m1/s1
InChIKeyJZODOHFOVQAFPT-RISCZKNCSA-N
XLogP1.99
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727652
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727401
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607943
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608372
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607880) is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is C[C@@H](OC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)N1CCCC1.
What is the InChIKey of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is JZODOHFOVQAFPT-RISCZKNCSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-11(16(23)21-8-2-3-9-21)25-15(22)10-14(20-17(19)24)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H3,19,20,24)/t11-,14+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 367.83 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).