benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate

C20H27NO5 — CID 102327314

IUPACbenzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCOC(C)(C)O[C@H]1C=C[C@H]2[C@@H]1OC(C)(C)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO5/c1-19(2)21(18(22)24-13-14-9-7-6-8-10-14)15-11-12-16(17(15)26-19)25-20(3,4)23-5/h6-12,15-17H,13H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyYJFFYVVUZAGHEM-ULQDDVLXSA-N
MW361.44 g/mol
LogP3.47
Rot. Bonds5

About benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate

benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (PubChem CID 102327314) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
PubChem CID102327314
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namebenzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
SMILESCOC(C)(C)O[C@H]1C=C[C@H]2[C@@H]1OC(C)(C)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO5/c1-19(2)21(18(22)24-13-14-9-7-6-8-10-14)15-11-12-16(17(15)26-19)25-20(3,4)23-5/h6-12,15-17H,13H2,1-5H3/t15-,16-,17-/m0/s1
InChIKeyYJFFYVVUZAGHEM-ULQDDVLXSA-N
XLogP3.47
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10830674
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 140762763
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219
benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
CID 70081898
benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 71002734
methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate
CID 101482343

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The IUPAC name of benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate (CID 102327314) is benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The canonical SMILES for benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate is COC(C)(C)O[C@H]1C=C[C@H]2[C@@H]1OC(C)(C)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
The InChIKey is YJFFYVVUZAGHEM-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H27NO5/c1-19(2)21(18(22)24-13-14-9-7-6-8-10-14)15-11-12-16(17(15)26-19)25-20(3,4)23-5/h6-12,15-17H,13H2,1-5H3/t15-,16-,17-/m0/s1.
What are the key properties of benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate?
benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6S,6aS)-6-(2-methoxypropan-2-yloxy)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 102327314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).