(6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

C15H17NO4 — CID 134833543

IUPAC(6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESC[C@@H]1CN2C(=O)OC[C@]2(C=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-11-7-16-14(18)20-10-15(16,9-17)13(11)19-8-12-5-3-2-4-6-12/h2-6,9,11,13H,7-8,10H2,1H3/t11-,13-,15-/m1/s1
InChIKeyMBDPBJSANGHEFZ-UXIGCNINSA-N
MW275.30 g/mol
LogP1.61
Rot. Bonds4

About (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

(6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (PubChem CID 134833543) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.

Molecular Properties

Compound Name(6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
PubChem CID134833543
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
SMILESC[C@@H]1CN2C(=O)OC[C@]2(C=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-11-7-16-14(18)20-10-15(16,9-17)13(11)19-8-12-5-3-2-4-6-12/h2-6,9,11,13H,7-8,10H2,1H3/t11-,13-,15-/m1/s1
InChIKeyMBDPBJSANGHEFZ-UXIGCNINSA-N
XLogP1.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
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CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
Benzyl 1-oxo-2-(propan-2-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154616
3-sec-Butyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid benzyl ester
CID 649379
(3aS,6R,7aR)-benzyl 2-isopropyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389809
1-Benzyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 14735129
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 3387867
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
Benzyl 3-isobutyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate
CID 2942769
1-((Benzyloxy)carbonyl)-4-methoxy-2-methylpyrrolidine-2-carboxylic acid
CID 131632028

Frequently Asked Questions

What is the IUPAC name of (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The IUPAC name of (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde (CID 134833543) is (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde.
What is the SMILES notation for (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The canonical SMILES for (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is C[C@@H]1CN2C(=O)OC[C@]2(C=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
The InChIKey is MBDPBJSANGHEFZ-UXIGCNINSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-7-16-14(18)20-10-15(16,9-17)13(11)19-8-12-5-3-2-4-6-12/h2-6,9,11,13H,7-8,10H2,1H3/t11-,13-,15-/m1/s1.
What are the key properties of (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde?
(6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde has a molecular weight of 275.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,7aR)-6-methyl-3-oxo-7-phenylmethoxy-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde is sourced from PubChem (CID 134833543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).