(2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide

C13H18ClN3O4 — CID 125001654

IUPAC(2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide
SMILESCNC(=O)[C@]1(C)CN(C(=O)CCc2cc(Cl)no2)CCO1
InChIInChI=1S/C13H18ClN3O4/c1-13(12(19)15-2)8-17(5-6-20-13)11(18)4-3-9-7-10(14)16-21-9/h7H,3-6,8H2,1-2H3,(H,15,19)/t13-/m0/s1
InChIKeySEVXFQUBYTYBIS-ZDUSSCGKSA-N
MW315.76 g/mol
LogP0.62
Rot. Bonds4

About (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide

(2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide (PubChem CID 125001654) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide
PubChem CID125001654
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name(2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide
SMILESCNC(=O)[C@]1(C)CN(C(=O)CCc2cc(Cl)no2)CCO1
InChIInChI=1S/C13H18ClN3O4/c1-13(12(19)15-2)8-17(5-6-20-13)11(18)4-3-9-7-10(14)16-21-9/h7H,3-6,8H2,1-2H3,(H,15,19)/t13-/m0/s1
InChIKeySEVXFQUBYTYBIS-ZDUSSCGKSA-N
XLogP0.62
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide?
The IUPAC name of (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide (CID 125001654) is (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide is CNC(=O)[C@]1(C)CN(C(=O)CCc2cc(Cl)no2)CCO1.
What is the InChIKey of (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide?
The InChIKey is SEVXFQUBYTYBIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-13(12(19)15-2)8-17(5-6-20-13)11(18)4-3-9-7-10(14)16-21-9/h7H,3-6,8H2,1-2H3,(H,15,19)/t13-/m0/s1.
What are the key properties of (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide?
(2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide has a molecular weight of 315.76 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide is sourced from PubChem (CID 125001654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).