benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C25H37NO5 — CID 70044058

IUPACbenzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCCCC(=C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C)C(=O)OCC
InChIInChI=1S/C25H37NO5/c1-7-12-20(23(27)29-8-2)16-22-21(15-18(3)4)26(25(5,6)31-22)24(28)30-17-19-13-10-9-11-14-19/h9-11,13-14,16,18,21-22H,7-8,12,15,17H2,1-6H3/t21-,22-/m0/s1
InChIKeyDLKARMCTFIGLKX-VXKWHMMOSA-N
MW431.57 g/mol
LogP5.46
Rot. Bonds9

About benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 70044058) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID70044058
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Namebenzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCCCC(=C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C)C(=O)OCC
InChIInChI=1S/C25H37NO5/c1-7-12-20(23(27)29-8-2)16-22-21(15-18(3)4)26(25(5,6)31-22)24(28)30-17-19-13-10-9-11-14-19/h9-11,13-14,16,18,21-22H,7-8,12,15,17H2,1-6H3/t21-,22-/m0/s1
InChIKeyDLKARMCTFIGLKX-VXKWHMMOSA-N
XLogP5.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S,5S)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70040836
benzyl (4S)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57117890
benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70361757
2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
CID 70045765
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl (2R)-2-(2-ethoxycarbonylbut-1-enyl)pyrrolidine-1-carboxylate
CID 139725156
ethyl (2E)-2-(2-phenylmethoxypropylidene)hexanoate
CID 10779880
benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 142742202
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate
CID 14424796
benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate
CID 134971426
benzyl (5R)-5-(2-methylpropyl)-3-oxo-1,2-oxazolidine-2-carboxylate
CID 11208179

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 70044058) is benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is CCCC(=C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC(C)C)C(=O)OCC.
What is the InChIKey of benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is DLKARMCTFIGLKX-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H37NO5/c1-7-12-20(23(27)29-8-2)16-22-21(15-18(3)4)26(25(5,6)31-22)24(28)30-17-19-13-10-9-11-14-19/h9-11,13-14,16,18,21-22H,7-8,12,15,17H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-5-(2-ethoxycarbonylpent-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70044058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).