benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C17H24N2O5 — CID 10830674

IUPACbenzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCON(C)C(=O)[C@H]1[C@H](C)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-12-14(15(20)18(4)22-5)19(17(2,3)24-12)16(21)23-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3/t12-,14+/m0/s1
InChIKeyRISMVAJBNPLCLN-GXTWGEPZSA-N
MW336.39 g/mol
LogP2.17
Rot. Bonds4

About benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10830674) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10830674
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namebenzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCON(C)C(=O)[C@H]1[C@H](C)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O5/c1-12-14(15(20)18(4)22-5)19(17(2,3)24-12)16(21)23-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3/t12-,14+/m0/s1
InChIKeyRISMVAJBNPLCLN-GXTWGEPZSA-N
XLogP2.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate
CID 101482343
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate
CID 118593148
benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101170009
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
CID 102327314
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 10830674) is benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CON(C)C(=O)[C@H]1[C@H](C)OC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RISMVAJBNPLCLN-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12-14(15(20)18(4)22-5)19(17(2,3)24-12)16(21)23-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3/t12-,14+/m0/s1.
What are the key properties of benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10830674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).