(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C16H19NO5 — CID 138806566

IUPAC(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCOc1ccccc1)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H19NO5/c18-14(6-7-22-13-4-2-1-3-5-13)17-8-12-9-21-11-16(12,10-17)15(19)20/h1-5,12H,6-11H2,(H,19,20)/t12-,16-/m1/s1
InChIKeyXTTFLLXJQYJVPF-MLGOLLRUSA-N
MW305.33 g/mol
LogP1.02
Rot. Bonds5

About (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138806566) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138806566
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCOc1ccccc1)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H19NO5/c18-14(6-7-22-13-4-2-1-3-5-13)17-8-12-9-21-11-16(12,10-17)15(19)20/h1-5,12H,6-11H2,(H,19,20)/t12-,16-/m1/s1
InChIKeyXTTFLLXJQYJVPF-MLGOLLRUSA-N
XLogP1.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3aR,6aR)-5-[4-(4-chlorophenyl)butanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138810387
(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599744
(3aS,7aS)-2-(4-phenylmethoxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628768
(3aR,6aR)-5-[3-(trifluoromethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806940
(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50967946
methyl (3aS,6aS)-5-[2-(1,3-dihydroisoindol-2-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162626555
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 72908895
(3aS,7aS)-2-(2-naphthalen-2-yloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627566
(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682459
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138806566) is (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is O=C(CCOc1ccccc1)N1C[C@@H]2COC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XTTFLLXJQYJVPF-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H19NO5/c18-14(6-7-22-13-4-2-1-3-5-13)17-8-12-9-21-11-16(12,10-17)15(19)20/h1-5,12H,6-11H2,(H,19,20)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138806566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).