ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate

C16H21NO4 — CID 71534375

IUPACethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@H](C=O)[C@@H](C)ON1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-20-15(19)16(3)14(11-18)12(2)21-17(16)10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3/t12-,14-,16-/m1/s1
InChIKeyUBVTWUNWHBLMGW-XNRPHZJLSA-N
MW291.35 g/mol
LogP1.96
Rot. Bonds5

About ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate

ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate (PubChem CID 71534375) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate
PubChem CID71534375
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@H](C=O)[C@@H](C)ON1Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-20-15(19)16(3)14(11-18)12(2)21-17(16)10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3/t12-,14-,16-/m1/s1
InChIKeyUBVTWUNWHBLMGW-XNRPHZJLSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 70324739
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
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benzyl (3S,4S,5R)-2-benzyl-4-formyl-5-methyl-1,2-oxazolidine-3-carboxylate
CID 102416371
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2S,3R)-4-benzyl-2-methylmorpholine-3-carboxylate
CID 86651574
ethyl 7-amino-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 171936398
ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
CID 171314830
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
CID 102257993

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate (CID 71534375) is ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate is CCOC(=O)[C@@]1(C)[C@H](C=O)[C@@H](C)ON1Cc1ccccc1.
What is the InChIKey of ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is UBVTWUNWHBLMGW-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-20-15(19)16(3)14(11-18)12(2)21-17(16)10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3/t12-,14-,16-/m1/s1.
What are the key properties of ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate?
ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 71534375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).