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

C21H29NO4 — CID 15107108

IUPACbenzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@@H](C=O)[C@H](CC2CCCCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-21(2)22(20(24)25-15-17-11-7-4-8-12-17)18(19(14-23)26-21)13-16-9-5-3-6-10-16/h4,7-8,11-12,14,16,18-19H,3,5-6,9-10,13,15H2,1-2H3/t18-,19-/m0/s1
InChIKeyCEOYJALXSWILPA-OALUTQOASA-N
MW359.47 g/mol
LogP4.30
Rot. Bonds5

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

benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 15107108) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID15107108
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namebenzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)O[C@@H](C=O)[C@H](CC2CCCCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO4/c1-21(2)22(20(24)25-15-17-11-7-4-8-12-17)18(19(14-23)26-21)13-16-9-5-3-6-10-16/h4,7-8,11-12,14,16,18-19H,3,5-6,9-10,13,15H2,1-2H3/t18-,19-/m0/s1
InChIKeyCEOYJALXSWILPA-OALUTQOASA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 15107108) is benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)O[C@@H](C=O)[C@H](CC2CCCCC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CEOYJALXSWILPA-OALUTQOASA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2)22(20(24)25-15-17-11-7-4-8-12-17)18(19(14-23)26-21)13-16-9-5-3-6-10-16/h4,7-8,11-12,14,16,18-19H,3,5-6,9-10,13,15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15107108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).