3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid

C14H23NO6 — CID 11688051

IUPAC3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@@]1(C=O)CCC(=O)O
InChIInChI=1S/C14H23NO6/c1-12(2,3)21-11(19)15-13(4,5)20-9-14(15,8-16)7-6-10(17)18/h8H,6-7,9H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyDVIMVBPSLCNRPN-AWEZNQCLSA-N
MW301.34 g/mol
LogP1.79
Rot. Bonds4

About 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid

3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid (PubChem CID 11688051) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
PubChem CID11688051
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@@]1(C=O)CCC(=O)O
InChIInChI=1S/C14H23NO6/c1-12(2,3)21-11(19)15-13(4,5)20-9-14(15,8-16)7-6-10(17)18/h8H,6-7,9H2,1-5H3,(H,17,18)/t14-/m0/s1
InChIKeyDVIMVBPSLCNRPN-AWEZNQCLSA-N
XLogP1.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 11623850
3-O-tert-butyl 4-O-methyl (4R)-4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 135013808
3-[4-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 20662506
(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid
CID 70021710
(2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylic acid
CID 90784306
3-(3-Tert-butyl-4-methyl-2-oxo-1,3-oxazolidin-4-yl)propanoic acid
CID 115064688

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid (CID 11688051) is 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid is CC(C)(C)OC(=O)N1C(C)(C)OC[C@@]1(C=O)CCC(=O)O.
What is the InChIKey of 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
The InChIKey is DVIMVBPSLCNRPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NO6/c1-12(2,3)21-11(19)15-13(4,5)20-9-14(15,8-16)7-6-10(17)18/h8H,6-7,9H2,1-5H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid is sourced from PubChem (CID 11688051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).