2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid

C13H21NO3 — CID 125452466

IUPAC2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid
SMILESC[C@H](Cc1ncc(CC(=O)O)o1)CC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9(7-13(2,3)4)5-11-14-8-10(17-11)6-12(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyJSQYWAVWAWDPMS-SECBINFHSA-N
MW239.31 g/mol
LogP2.92
Rot. Bonds5

About 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid

2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid (PubChem CID 125452466) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid
PubChem CID125452466
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid
SMILESC[C@H](Cc1ncc(CC(=O)O)o1)CC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9(7-13(2,3)4)5-11-14-8-10(17-11)6-12(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyJSQYWAVWAWDPMS-SECBINFHSA-N
XLogP2.92
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]acetic acid
CID 115087051
N-ethyl-2-[5-(2,4,4-trimethylpentyl)-1,3-oxazol-2-yl]ethanamine
CID 65183100
2-methoxy-N-[[5-(2,4,4-trimethylpentyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181670
2-(5-propyl-1,3-oxazol-2-yl)acetic acid
CID 115013535
4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid
CID 114373050
2-[2-(4-methylphenyl)-1,3-oxazol-5-yl]acetic acid
CID 82471717
2-[5-(3,5,5-trimethylhexanoylamino)-2-pyridinyl]acetic acid
CID 107338804
2-iodo-5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazole
CID 114771629
2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 139032779
2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
CID 115085336
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-oxazol-5-yl]acetic acid
CID 115085339
1-(2-benzyl-1,3-oxazol-5-yl)propan-2-one
CID 115086676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid (CID 125452466) is 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid is C[C@H](Cc1ncc(CC(=O)O)o1)CC(C)(C)C.
What is the InChIKey of 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid?
The InChIKey is JSQYWAVWAWDPMS-SECBINFHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(7-13(2,3)4)5-11-14-8-10(17-11)6-12(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/t9-/m1/s1.
What are the key properties of 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid?
2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid has a molecular weight of 239.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2,4,4-trimethylpentyl]-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 125452466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).