(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid

C22H31F2NO3 — CID 155879520

IUPAC(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid
SMILESFc1ccc(CN2C[C@H]3CCC[C@@]3(COCC3CCCC3)C2)cc1F.O=CO
InChIInChI=1S/C21H29F2NO.CH2O2/c22-19-8-7-17(10-20(19)23)11-24-12-18-6-3-9-21(18,14-24)15-25-13-16-4-1-2-5-16;2-1-3/h7-8,10,16,18H,1-6,9,11-15H2;1H,(H,2,3)/t18-,21+;/m1./s1
InChIKeyAXTBCVXSLWKDLB-WKOQGQMTSA-N
MW395.49 g/mol
LogP4.47
Rot. Bonds6

About (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid

(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid (PubChem CID 155879520) has the molecular formula C22H31F2NO3 and a molecular weight of 395.49 g/mol. Its IUPAC name is (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid.

Molecular Properties

Compound Name(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid
PubChem CID155879520
Molecular FormulaC22H31F2NO3
Molecular Weight395.49 g/mol
Exact Mass395.23
IUPAC Name(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid
SMILESFc1ccc(CN2C[C@H]3CCC[C@@]3(COCC3CCCC3)C2)cc1F.O=CO
InChIInChI=1S/C21H29F2NO.CH2O2/c22-19-8-7-17(10-20(19)23)11-24-12-18-6-3-9-21(18,14-24)15-25-13-16-4-1-2-5-16;2-1-3/h7-8,10,16,18H,1-6,9,11-15H2;1H,(H,2,3)/t18-,21+;/m1./s1
InChIKeyAXTBCVXSLWKDLB-WKOQGQMTSA-N
XLogP4.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023690
2-[[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methyl]-1,3-thiazole
CID 124790331
1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97420484
1-[(3aR,6aR)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-phenylethanone
CID 124794951
(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97474426
(3aR,6aR)-3a-(pyridin-4-ylmethoxymethyl)-2-(pyridin-3-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 124788929
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421011
8-[(3,4-difluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 59805850
(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97476093
(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962
3-cyclopentyl-1-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 78857174
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155825423

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid?
The IUPAC name of (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid (CID 155879520) is (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid.
What is the SMILES notation for (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid?
The canonical SMILES for (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid is Fc1ccc(CN2C[C@H]3CCC[C@@]3(COCC3CCCC3)C2)cc1F.O=CO.
What is the InChIKey of (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid?
The InChIKey is AXTBCVXSLWKDLB-WKOQGQMTSA-N. The full InChI is InChI=1S/C21H29F2NO.CH2O2/c22-19-8-7-17(10-20(19)23)11-24-12-18-6-3-9-21(18,14-24)15-25-13-16-4-1-2-5-16;2-1-3/h7-8,10,16,18H,1-6,9,11-15H2;1H,(H,2,3)/t18-,21+;/m1./s1.
What are the key properties of (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid?
(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid has a molecular weight of 395.49 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid is sourced from PubChem (CID 155879520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).