(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid

C16H14Cl2N2O5 — CID 119365137

IUPAC(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(COc2c(Cl)cccc2Cl)on1
InChIInChI=1S/C16H14Cl2N2O5/c17-10-3-1-4-11(18)14(10)24-8-9-7-12(19-25-9)15(21)20-6-2-5-13(20)16(22)23/h1,3-4,7,13H,2,5-6,8H2,(H,22,23)/t13-/m0/s1
InChIKeyIKSGTJDBSZLTHA-ZDUSSCGKSA-N
MW385.20 g/mol
LogP3.25
Rot. Bonds5

About (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365137) has the molecular formula C16H14Cl2N2O5 and a molecular weight of 385.20 g/mol. Its IUPAC name is (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119365137
Molecular FormulaC16H14Cl2N2O5
Molecular Weight385.20 g/mol
Exact Mass384.03
IUPAC Name(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(COc2c(Cl)cccc2Cl)on1
InChIInChI=1S/C16H14Cl2N2O5/c17-10-3-1-4-11(18)14(10)24-8-9-7-12(19-25-9)15(21)20-6-2-5-13(20)16(22)23/h1,3-4,7,13H,2,5-6,8H2,(H,22,23)/t13-/m0/s1
InChIKeyIKSGTJDBSZLTHA-ZDUSSCGKSA-N
XLogP3.25
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazol-3-yl]methanone;hydrochloride
CID 119381953
[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564152
[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119547133
(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366011
[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazol-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580992
[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazol-3-yl]-phenylmethanone
CID 162407806
[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 56742487
1-(6-chloropyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 62241098
(2R)-1-[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371453
1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 120530828
1-[[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119350526
5-[(2,6-dichlorophenoxy)methyl]-N-(pyrrolidin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 119514912

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119365137) is (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(COc2c(Cl)cccc2Cl)on1.
What is the InChIKey of (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IKSGTJDBSZLTHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5/c17-10-3-1-4-11(18)14(10)24-8-9-7-12(19-25-9)15(21)20-6-2-5-13(20)16(22)23/h1,3-4,7,13H,2,5-6,8H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.20 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).