(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

C14H23NO7 — CID 11623850

IUPAC(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23NO7/c1-12(2,3)22-11(20)15-13(4,5)21-8-14(15,10(18)19)7-6-9(16)17/h6-8H2,1-5H3,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyCJXBVPKADSNRDD-CQSZACIVSA-N
MW317.34 g/mol
LogP1.68
Rot. Bonds4

About (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 11623850) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID11623850
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23NO7/c1-12(2,3)22-11(20)15-13(4,5)21-8-14(15,10(18)19)7-6-9(16)17/h6-8H2,1-5H3,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyCJXBVPKADSNRDD-CQSZACIVSA-N
XLogP1.68
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 44603893
1-O-tert-butyl 2-O-methyl (2S)-2-(hydroxymethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 134831942
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-O-tert-butyl 4-O-methyl (2S,4R)-2-tert-butyl-4-(3-ethoxy-3-oxopropyl)-1,3-oxazolidine-3,4-dicarboxylate
CID 11731828
3-[4-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 20662506
3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70020127
(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
(2S)-2-[bis[(1-deuterio-2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylpentanedioic acid
CID 141136365
5-Tert-butyl-2,2,4-trimethyl-1,3-oxazolidine-3,4-dicarboxylic acid
CID 152217624
(4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 10979593
3-[(4R)-4-formyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 11688051

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (CID 11623850) is (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(CCC(=O)O)C(=O)O.
What is the InChIKey of (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is CJXBVPKADSNRDD-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO7/c1-12(2,3)22-11(20)15-13(4,5)21-8-14(15,10(18)19)7-6-9(16)17/h6-8H2,1-5H3,(H,16,17)(H,18,19)/t14-/m1/s1.
What are the key properties of (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 11623850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).