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

C23H30N2O8 — CID 23247140

IUPACbutyl (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
SMILESCCCCOC(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2CC(=O)N(Cc3ccccc3)N12
InChIInChI=1S/C23H30N2O8/c1-4-5-11-30-23(29)22-25-18(12-20(28)24(25)13-17-9-7-6-8-10-17)21(32-16(3)27)19(33-22)14-31-15(2)26/h6-10,18-19,21-22H,4-5,11-14H2,1-3H3/t18-,19+,21-,22-/m0/s1
InChIKeyQOMFJIPQIVNNRC-MXNKGDRCSA-N
MW462.50 g/mol
LogP1.57
Rot. Bonds9

About 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

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 (PubChem CID 23247140) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl (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
PubChem CID23247140
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Namebutyl (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
SMILESCCCCOC(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2CC(=O)N(Cc3ccccc3)N12
InChIInChI=1S/C23H30N2O8/c1-4-5-11-30-23(29)22-25-18(12-20(28)24(25)13-17-9-7-6-8-10-17)21(32-16(3)27)19(33-22)14-31-15(2)26/h6-10,18-19,21-22H,4-5,11-14H2,1-3H3/t18-,19+,21-,22-/m0/s1
InChIKeyQOMFJIPQIVNNRC-MXNKGDRCSA-N
XLogP1.57
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
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
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
Methyl 3-[(1-benzylpiperidin-4-yl)-(oxolane-2-carbonyl)amino]propanoate
CID 84340219
[(2R,3S)-3-[(3R)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate
CID 100940044
[(2R,3S)-3-[(3S)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate
CID 100940045
[(2R,3R)-3-[(3S)-2-acetyl-1-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate
CID 100940046
[(2R,3R)-3-[(3R)-1-acetyl-2-benzyl-5-oxopyrazolidin-3-yl]-2,3-diacetyloxypropyl] acetate
CID 100940052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2CC(=O)N(Cc3ccccc3)N12.
What is the InChIKey of 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?
The InChIKey is QOMFJIPQIVNNRC-MXNKGDRCSA-N. The full InChI is InChI=1S/C23H30N2O8/c1-4-5-11-30-23(29)22-25-18(12-20(28)24(25)13-17-9-7-6-8-10-17)21(32-16(3)27)19(33-22)14-31-15(2)26/h6-10,18-19,21-22H,4-5,11-14H2,1-3H3/t18-,19+,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.50 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23247140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).