2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone

C20H27FN2O2 — CID 97379926

IUPAC2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCCC1
InChIInChI=1S/C20H27FN2O2/c21-18-5-3-15(4-6-18)10-22-11-17-14-25-13-16(19(17)12-22)9-20(24)23-7-1-2-8-23/h3-6,16-17,19H,1-2,7-14H2/t16-,17-,19+/m1/s1
InChIKeyOKWLFUZUJSJUSH-LMMKCTJWSA-N
MW346.45 g/mol
LogP2.53
Rot. Bonds4

About 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone

2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 97379926) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
PubChem CID97379926
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCCC1
InChIInChI=1S/C20H27FN2O2/c21-18-5-3-15(4-6-18)10-22-11-17-14-25-13-16(19(17)12-22)9-20(24)23-7-1-2-8-23/h3-6,16-17,19H,1-2,7-14H2/t16-,17-,19+/m1/s1
InChIKeyOKWLFUZUJSJUSH-LMMKCTJWSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[(3aR,7S,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379920
2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155835025
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841869
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
CID 97387658
2-[(3aR,7S,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 127024027
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021991
7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 53414690
2-[(3aR,7S,7aS)-2-[(4-methoxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(cyclopropylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155836827
2-[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-1-pyrrolidin-1-ylethanone
CID 97483903
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 43918724
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone (CID 97379926) is 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone is O=C(C[C@@H]1COC[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]12)N1CCCC1.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OKWLFUZUJSJUSH-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-18-5-3-15(4-6-18)10-22-11-17-14-25-13-16(19(17)12-22)9-20(24)23-7-1-2-8-23/h3-6,16-17,19H,1-2,7-14H2/t16-,17-,19+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone?
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 346.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97379926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).