methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate

C20H31NO4 — CID 10926140

IUPACmethyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)C(C)C)CO[C@H](C(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C20H31NO4/c1-14(2)16(22)20(18(23)24-6)13-25-17(19(3,4)5)21(20)12-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17+,20+/m0/s1
InChIKeyQCRKOHCZGTXCPI-SQGPQFPESA-N
MW349.47 g/mol
LogP2.82
Rot. Bonds5

About methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate

methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate (PubChem CID 10926140) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
PubChem CID10926140
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namemethyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)C(C)C)CO[C@H](C(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C20H31NO4/c1-14(2)16(22)20(18(23)24-6)13-25-17(19(3,4)5)21(20)12-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17+,20+/m0/s1
InChIKeyQCRKOHCZGTXCPI-SQGPQFPESA-N
XLogP2.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate
CID 101345555
6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10874277
methyl (2S)-1-benzyl-6-tert-butyl-1-azaspiro[2.5]octane-2-carboxylate
CID 10757732
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (1S,3S,4R)-2-benzyl-3-butan-2-yl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 101057482
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
methyl 2-[(2R,4R)-2-tert-butyl-3-(2-methoxy-2-oxoethyl)-4-methyl-1,3-oxazolidin-4-yl]acetate
CID 70997189
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate (CID 10926140) is methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate is COC(=O)[C@]1([C@@H](O)C(C)C)CO[C@H](C(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is QCRKOHCZGTXCPI-SQGPQFPESA-N. The full InChI is InChI=1S/C20H31NO4/c1-14(2)16(22)20(18(23)24-6)13-25-17(19(3,4)5)21(20)12-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17+,20+/m0/s1.
What are the key properties of methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate?
methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 10926140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).