2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid

C15H27NO5 — CID 14237856

IUPAC2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(C)[C@@H]1[C@H](CC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-9(2)12-10(8-11(17)18)20-15(6,7)16(12)13(19)21-14(3,4)5/h9-10,12H,8H2,1-7H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyZJJWLXPXFBGIGP-CMPLNLGQSA-N
MW301.38 g/mol
LogP2.86
Rot. Bonds3

About 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid

2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid (PubChem CID 14237856) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
PubChem CID14237856
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
SMILESCC(C)[C@@H]1[C@H](CC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-9(2)12-10(8-11(17)18)20-15(6,7)16(12)13(19)21-14(3,4)5/h9-10,12H,8H2,1-7H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyZJJWLXPXFBGIGP-CMPLNLGQSA-N
XLogP2.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
CID 11198274
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
3-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-methylpentanoic acid
CID 57180894
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2S)-2-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139646157
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
tert-butyl (4S,5R)-2,2,4-trimethyl-5-[[(4S,5R)-2,2,4-trimethyl-1,3-dioxan-5-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 101215487
5-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 140903609
3-[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 22882400
tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140879292
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid (CID 14237856) is 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid is CC(C)[C@@H]1[C@H](CC(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
The InChIKey is ZJJWLXPXFBGIGP-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H27NO5/c1-9(2)12-10(8-11(17)18)20-15(6,7)16(12)13(19)21-14(3,4)5/h9-10,12H,8H2,1-7H3,(H,17,18)/t10-,12+/m0/s1.
What are the key properties of 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid?
2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid has a molecular weight of 301.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 14237856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).