ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate

C15H21NO4 — CID 10660313

IUPACethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@](C)(OC)ON1Cc1ccccc1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)13-10-15(2,18-3)20-16(13)11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyAFYAPDDJOCENOM-ZFWWWQNUSA-N
MW279.34 g/mol
LogP2.12
Rot. Bonds5

About ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate

ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate (PubChem CID 10660313) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
PubChem CID10660313
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@](C)(OC)ON1Cc1ccccc1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)13-10-15(2,18-3)20-16(13)11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyAFYAPDDJOCENOM-ZFWWWQNUSA-N
XLogP2.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
N-Benzyl-D-proline ethyl ester
CID 688176
3-(Benzylamino)-5,5-dimethyloxolan-2-one--hydrogen chloride (1/1)
CID 3060076
3-(Benzylamino)-5-methyloxolan-2-one;hydrochloride
CID 71455997
(S)-methyl 1-benzylpyrrolidine-2-carboxylate
CID 11106861
Methyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
CID 11470360
Ethyl 1-benzyl-3,3-difluoropyrrolidine-2-carboxylate
CID 138040301
ethyl (2S)-4,5-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697764
(2S)-1,2,3,6-Tetrahydro-4-methyl-1-[(1R)-1-phenylethyl]-2-pyridinecarboxylic acid Ethyl Ester
CID 15697766
ethyl (2R)-4-methyl-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 10978651

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate (CID 10660313) is ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate is CCOC(=O)[C@@H]1C[C@@](C)(OC)ON1Cc1ccccc1.
What is the InChIKey of ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is AFYAPDDJOCENOM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-19-14(17)13-10-15(2,18-3)20-16(13)11-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate?
ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 10660313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).