methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

C14H20ClN3O4 — CID 50963694

IUPACmethyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)CCc1cc(Cl)no1
InChIInChI=1S/C14H20ClN3O4/c1-17(2)9-6-11(14(20)21-3)18(8-9)13(19)5-4-10-7-12(15)16-22-10/h7,9,11H,4-6,8H2,1-3H3/t9-,11+/m1/s1
InChIKeyAONGBVXAUGOQNV-KOLCDFICSA-N
MW329.78 g/mol
LogP0.96
Rot. Bonds5

About methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate (PubChem CID 50963694) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
PubChem CID50963694
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Namemethyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)CCc1cc(Cl)no1
InChIInChI=1S/C14H20ClN3O4/c1-17(2)9-6-11(14(20)21-3)18(8-9)13(19)5-4-10-7-12(15)16-22-10/h7,9,11H,4-6,8H2,1-3H3/t9-,11+/m1/s1
InChIKeyAONGBVXAUGOQNV-KOLCDFICSA-N
XLogP0.96
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate (CID 50963694) is methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)CCc1cc(Cl)no1.
What is the InChIKey of methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
The InChIKey is AONGBVXAUGOQNV-KOLCDFICSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-17(2)9-6-11(14(20)21-3)18(8-9)13(19)5-4-10-7-12(15)16-22-10/h7,9,11H,4-6,8H2,1-3H3/t9-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate has a molecular weight of 329.78 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 50963694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).