[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

C17H17Cl2N3O4 — CID 94361984

IUPAC[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c1-9-15(16(20)26-21-9)17(24)25-8-14(23)22-6-2-3-13(22)10-4-5-11(18)12(19)7-10/h4-5,7,13H,2-3,6,8,20H2,1H3/t13-/m0/s1
InChIKeyGXDBMMIAODHTPQ-ZDUSSCGKSA-N
MW398.25 g/mol
LogP3.39
Rot. Bonds4

About [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 94361984) has the molecular formula C17H17Cl2N3O4 and a molecular weight of 398.25 g/mol. Its IUPAC name is [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID94361984
Molecular FormulaC17H17Cl2N3O4
Molecular Weight398.25 g/mol
Exact Mass397.06
IUPAC Name[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c1-9-15(16(20)26-21-9)17(24)25-8-14(23)22-6-2-3-13(22)10-4-5-11(18)12(19)7-10/h4-5,7,13H,2-3,6,8,20H2,1H3/t13-/m0/s1
InChIKeyGXDBMMIAODHTPQ-ZDUSSCGKSA-N
XLogP3.39
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 1H-indole-6-carboxylate
CID 94876869
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-(ethylamino)propan-1-one
CID 62834949
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 62638779
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-chlorobenzoate
CID 55318850
[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate
CID 71888055
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 94361984) is [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is Cc1noc(N)c1C(=O)OCC(=O)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is GXDBMMIAODHTPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4/c1-9-15(16(20)26-21-9)17(24)25-8-14(23)22-6-2-3-13(22)10-4-5-11(18)12(19)7-10/h4-5,7,13H,2-3,6,8,20H2,1H3/t13-/m0/s1.
What are the key properties of [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 398.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 94361984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).