(2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid

C11H14N2O4 — CID 81454302

IUPAC(2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(C)c(C(=O)N2CCC[C@H]2C(=O)O)o1
InChIInChI=1S/C11H14N2O4/c1-6-9(17-7(2)12-6)10(14)13-5-3-4-8(13)11(15)16/h8H,3-5H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyKBJQSGSVDSOKRP-QMMMGPOBSA-N
MW238.24 g/mol
LogP0.98
Rot. Bonds2

About (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 81454302) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID81454302
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(C)c(C(=O)N2CCC[C@H]2C(=O)O)o1
InChIInChI=1S/C11H14N2O4/c1-6-9(17-7(2)12-6)10(14)13-5-3-4-8(13)11(15)16/h8H,3-5H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyKBJQSGSVDSOKRP-QMMMGPOBSA-N
XLogP0.98
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 122156570
(2R)-1-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylic acid
CID 120537508
1-(4-methyl-1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 66334626
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 81476373
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
(2R)-1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371482
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
(2S)-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365014
(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136834
2-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 81450618
(2,4-dimethyl-1,3-oxazol-5-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124574481

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 81454302) is (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid is Cc1nc(C)c(C(=O)N2CCC[C@H]2C(=O)O)o1.
What is the InChIKey of (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KBJQSGSVDSOKRP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6-9(17-7(2)12-6)10(14)13-5-3-4-8(13)11(15)16/h8H,3-5H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81454302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).