[(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate

C21H21NO5 — CID 10406643

IUPAC[(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@H](CN(OCc3ccccc3)[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C21H21NO5/c23-20-11-17-18(14-25-21(24)16-9-5-2-6-10-16)22(12-19(17)27-20)26-13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1
InChIKeyZKFVANLSBTUPBA-QRVBRYPASA-N
MW367.40 g/mol
LogP2.59
Rot. Bonds6

About [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate

[(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate (PubChem CID 10406643) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
PubChem CID10406643
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@H](CN(OCc3ccccc3)[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C21H21NO5/c23-20-11-17-18(14-25-21(24)16-9-5-2-6-10-16)22(12-19(17)27-20)26-13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1
InChIKeyZKFVANLSBTUPBA-QRVBRYPASA-N
XLogP2.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate with MolForge

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Related Compounds

[(3aR,4S,6aR)-2-oxo-5-prop-2-enoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
CID 10425947
[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate
CID 15667489
[(2R,3R,4R)-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102121862
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 127264464
[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655960
[(3aR,4R,5R,6R,7aR)-4,5-dibenzoyloxy-2-oxo-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]methyl benzoate
CID 51051387
[(3aS,4R,5R,6aR)-4-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655961
benzyl benzoate
CID 2345
5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The IUPAC name of [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate (CID 10406643) is [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The canonical SMILES for [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate is O=C1C[C@H]2[C@H](CN(OCc3ccccc3)[C@@H]2COC(=O)c2ccccc2)O1.
What is the InChIKey of [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The InChIKey is ZKFVANLSBTUPBA-QRVBRYPASA-N. The full InChI is InChI=1S/C21H21NO5/c23-20-11-17-18(14-25-21(24)16-9-5-2-6-10-16)22(12-19(17)27-20)26-13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1.
What are the key properties of [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
[(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate has a molecular weight of 367.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate is sourced from PubChem (CID 10406643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).