benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate

C22H25NO4 — CID 57184074

IUPACbenzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate
SMILESC[C@]1([C@@H]2OC(=O)[C@@H]3[C@H]2[C@@H]2C=C[C@H]3C2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-22(19-17-15-8-9-16(12-15)18(17)20(24)27-19)10-5-11-23(22)21(25)26-13-14-6-3-2-4-7-14/h2-4,6-9,15-19H,5,10-13H2,1H3/t15-,16+,17-,18+,19-,22-/m1/s1
InChIKeyGKCMJZYFOVUHEN-RKSYFCQISA-N
MW367.45 g/mol
LogP3.54
Rot. Bonds3

About benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate

benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate (PubChem CID 57184074) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate
PubChem CID57184074
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namebenzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate
SMILESC[C@]1([C@@H]2OC(=O)[C@@H]3[C@H]2[C@@H]2C=C[C@H]3C2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO4/c1-22(19-17-15-8-9-16(12-15)18(17)20(24)27-19)10-5-11-23(22)21(25)26-13-14-6-3-2-4-7-14/h2-4,6-9,15-19H,5,10-13H2,1H3/t15-,16+,17-,18+,19-,22-/m1/s1
InChIKeyGKCMJZYFOVUHEN-RKSYFCQISA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-O-benzyl 3-O-methyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356500
Ethyl 2-Cbz-3a-,6a-Dihydrogen-4,4-difluoro-hexahydro-cyclopenta[c]pyrrole-1-carboxylate
CID 59519859
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
(1S,3aR,6aS)-2-benzyl 1-ethyl 4,4-difluorohexahydrocyclopenta[c]pyrrole-1,2(1H)-dicarboxylate
CID 72313457
2-O-benzyl 3-O-ethyl 6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 76460547
2-O-benzyl 3-O-ethyl (3S,3aS,6S)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 90144494
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191784
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191788
2-O-benzyl 3-O-methyl (3S,3aS,5R,6aR)-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191792
3-[7-(Phenylmethoxymethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 15012974
tert-butyl (2S,5S,6S)-6-(3-oxopropyl)-2-(phenylmethoxymethyl)-1-azaspiro[4.5]decane-1-carboxylate
CID 46187562
benzyl (2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 71714133

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate (CID 57184074) is benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate is C[C@]1([C@@H]2OC(=O)[C@@H]3[C@H]2[C@@H]2C=C[C@H]3C2)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is GKCMJZYFOVUHEN-RKSYFCQISA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(19-17-15-8-9-16(12-15)18(17)20(24)27-19)10-5-11-23(22)21(25)26-13-14-6-3-2-4-7-14/h2-4,6-9,15-19H,5,10-13H2,1H3/t15-,16+,17-,18+,19-,22-/m1/s1.
What are the key properties of benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-methyl-2-[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57184074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).