(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C16H19NO4 — CID 162635194

IUPAC(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCOc1ccccc1CCC(=O)N1C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C16H19NO4/c1-20-14-5-3-2-4-11(14)6-7-15(18)17-8-12-10-21-16(19)13(12)9-17/h2-5,12-13H,6-10H2,1H3/t12-,13-/m1/s1
InChIKeyOUBKUUUOHHRRQX-CHWSQXEVSA-N
MW289.33 g/mol
LogP1.26
Rot. Bonds4

About (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 162635194) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID162635194
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCOc1ccccc1CCC(=O)N1C[C@@H]2COC(=O)[C@@H]2C1
InChIInChI=1S/C16H19NO4/c1-20-14-5-3-2-4-11(14)6-7-15(18)17-8-12-10-21-16(19)13(12)9-17/h2-5,12-13H,6-10H2,1H3/t12-,13-/m1/s1
InChIKeyOUBKUUUOHHRRQX-CHWSQXEVSA-N
XLogP1.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77085971
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112
3-(2-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739649
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
methyl N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 110822101
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[4-(1-cyclopropylethyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110708802
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 162635194) is (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is COc1ccccc1CCC(=O)N1C[C@@H]2COC(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is OUBKUUUOHHRRQX-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-14-5-3-2-4-11(14)6-7-15(18)17-8-12-10-21-16(19)13(12)9-17/h2-5,12-13H,6-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 289.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 162635194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).