benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)

C25H28N2O10 — CID 160599386

IUPACbenzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)
SMILESC[C@@H]1COCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCOC1.O=C=O.O=C=O
InChIInChI=1S/C12H15NO3.C11H13NO3.2CO2/c1-10-7-15-9-13(10)12(14)16-8-11-5-3-2-4-6-11;13-11(12-6-7-14-9-12)15-8-10-4-2-1-3-5-10;2*2-1-3/h2-6,10H,7-9H2,1H3;1-5H,6-9H2;;/t10-;;;/m1.../s1
InChIKeyREBMDHSHONZIRV-FYBBWCNBSA-N
MW516.50 g/mol
LogP2.45
Rot. Bonds4

About benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)

benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide) (PubChem CID 160599386) has the molecular formula C25H28N2O10 and a molecular weight of 516.50 g/mol. Its IUPAC name is benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide).

Molecular Properties

Compound Namebenzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)
PubChem CID160599386
Molecular FormulaC25H28N2O10
Molecular Weight516.50 g/mol
Exact Mass516.17
IUPAC Namebenzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)
SMILESC[C@@H]1COCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCOC1.O=C=O.O=C=O
InChIInChI=1S/C12H15NO3.C11H13NO3.2CO2/c1-10-7-15-9-13(10)12(14)16-8-11-5-3-2-4-6-11;13-11(12-6-7-14-9-12)15-8-10-4-2-1-3-5-10;2*2-1-3/h2-6,10H,7-9H2,1H3;1-5H,6-9H2;;/t10-;;;/m1.../s1
InChIKeyREBMDHSHONZIRV-FYBBWCNBSA-N
XLogP2.45
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (4R)-4-(morpholine-4-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556728
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)?
The IUPAC name of benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide) (CID 160599386) is benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide).
What is the SMILES notation for benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)?
The canonical SMILES for benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide) is C[C@@H]1COCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCOC1.O=C=O.O=C=O.
What is the InChIKey of benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)?
The InChIKey is REBMDHSHONZIRV-FYBBWCNBSA-N. The full InChI is InChI=1S/C12H15NO3.C11H13NO3.2CO2/c1-10-7-15-9-13(10)12(14)16-8-11-5-3-2-4-6-11;13-11(12-6-7-14-9-12)15-8-10-4-2-1-3-5-10;2*2-1-3/h2-6,10H,7-9H2,1H3;1-5H,6-9H2;;/t10-;;;/m1.../s1.
What are the key properties of benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)?
benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide) has a molecular weight of 516.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide) is sourced from PubChem (CID 160599386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).