butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate

C18H34N2O5Si — CID 134925268

IUPACbutyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
SMILESCCCCOC(=O)[C@@H]1OC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)NN21
InChIInChI=1S/C18H34N2O5Si/c1-8-9-10-23-17(22)16-20-13(11-14(21)19-20)15(12(2)24-16)25-26(6,7)18(3,4)5/h12-13,15-16H,8-11H2,1-7H3,(H,19,21)/t12?,13-,15+,16+/m1/s1
InChIKeyJWBIXHVPHJBADY-NIWVVSBJSA-N
MW386.57 g/mol
LogP2.57
Rot. Bonds6

About butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate

butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate (PubChem CID 134925268) has the molecular formula C18H34N2O5Si and a molecular weight of 386.57 g/mol. Its IUPAC name is butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate.

Molecular Properties

Compound Namebutyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
PubChem CID134925268
Molecular FormulaC18H34N2O5Si
Molecular Weight386.57 g/mol
Exact Mass386.22
IUPAC Namebutyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
SMILESCCCCOC(=O)[C@@H]1OC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)NN21
InChIInChI=1S/C18H34N2O5Si/c1-8-9-10-23-17(22)16-20-13(11-14(21)19-20)15(12(2)24-16)25-26(6,7)18(3,4)5/h12-13,15-16H,8-11H2,1-7H3,(H,19,21)/t12?,13-,15+,16+/m1/s1
InChIKeyJWBIXHVPHJBADY-NIWVVSBJSA-N
XLogP2.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-oxoazetidine-2-carboxylate
CID 70500424
butyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxopiperazine-2-carboxylate
CID 69465772
[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] propanoate
CID 11465404
butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 11133051
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539

Frequently Asked Questions

What is the IUPAC name of butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The IUPAC name of butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate (CID 134925268) is butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate.
What is the SMILES notation for butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The canonical SMILES for butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate is CCCCOC(=O)[C@@H]1OC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(=O)NN21.
What is the InChIKey of butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The InChIKey is JWBIXHVPHJBADY-NIWVVSBJSA-N. The full InChI is InChI=1S/C18H34N2O5Si/c1-8-9-10-23-17(22)16-20-13(11-14(21)19-20)15(12(2)24-16)25-26(6,7)18(3,4)5/h12-13,15-16H,8-11H2,1-7H3,(H,19,21)/t12?,13-,15+,16+/m1/s1.
What are the key properties of butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate has a molecular weight of 386.57 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3aR,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxo-1,3,3a,4,5,7-hexahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate is sourced from PubChem (CID 134925268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).