butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate

C27H34N2O6 — CID 11113636

IUPACbutyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
SMILESCCCCOC(=O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)N(C)N12
InChIInChI=1S/C27H34N2O6/c1-3-4-15-33-27(31)26-29-22(16-24(30)28(29)2)25(34-18-21-13-9-6-10-14-21)23(35-26)19-32-17-20-11-7-5-8-12-20/h5-14,22-23,25-26H,3-4,15-19H2,1-2H3/t22-,23+,25-,26+/m0/s1
InChIKeyVQYVTBQKHPFULO-ALNDXVPUSA-N
MW482.58 g/mol
LogP3.30
Rot. Bonds11

About butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate

butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate (PubChem CID 11113636) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate.

Molecular Properties

Compound Namebutyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
PubChem CID11113636
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Namebutyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
SMILESCCCCOC(=O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)N(C)N12
InChIInChI=1S/C27H34N2O6/c1-3-4-15-33-27(31)26-29-22(16-24(30)28(29)2)25(34-18-21-13-9-6-10-14-21)23(35-26)19-32-17-20-11-7-5-8-12-20/h5-14,22-23,25-26H,3-4,15-19H2,1-2H3/t22-,23+,25-,26+/m0/s1
InChIKeyVQYVTBQKHPFULO-ALNDXVPUSA-N
XLogP3.30
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (3aS,4S,5R,7R)-4-acetyloxy-5-(acetyloxymethyl)-1-benzyl-2-oxo-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 11005065
methyl (3aS,4S,5R,7R)-1-acetyl-7-(2-methoxy-2-oxoethyl)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3,3a,4,5-tetrahydropyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 134925398
(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
CID 146164453
(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-3-one
CID 146167093
(5R,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-1-one
CID 146167189
Tert-butyl 1,3-dioxo-2,2-bis(2-oxo-2-phenylmethoxyethyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 20435997
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2S)-2-acetyloxy-5-oxo-5-phenylmethoxypentanoyl]diazinane-1,3-dicarboxylate
CID 22838142
butyl 4-acetyloxy-5-(acetyloxymethyl)-1-benzyl-2-oxo-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 5249000
tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 10528318
butyl (3aS,4S,5R,7S)-4-acetyloxy-5-(acetyloxymethyl)-1-benzyl-2-oxo-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 23247140
tetramethyl (4R,5R,6S,8S,9R,10R,11S)-6-methyl-2-oxo-5-phenylmethoxy-7-oxa-1,12-diazatricyclo[6.3.1.04,12]dodecane-8,9,10,11-tetracarboxylate
CID 101155801
butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
CID 101194330

Frequently Asked Questions

What is the IUPAC name of butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The IUPAC name of butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate (CID 11113636) is butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate.
What is the SMILES notation for butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The canonical SMILES for butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate is CCCCOC(=O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)N(C)N12.
What is the InChIKey of butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
The InChIKey is VQYVTBQKHPFULO-ALNDXVPUSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-3-4-15-33-27(31)26-29-22(16-24(30)28(29)2)25(34-18-21-13-9-6-10-14-21)23(35-26)19-32-17-20-11-7-5-8-12-20/h5-14,22-23,25-26H,3-4,15-19H2,1-2H3/t22-,23+,25-,26+/m0/s1.
What are the key properties of butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate?
butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 3.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate is sourced from PubChem (CID 11113636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).