[(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone

C18H27F2NO3 — CID 97420986

IUPAC[(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1C[C@@H]2COC[C@]2(COCC2CCCC2)C1
InChIInChI=1S/C18H27F2NO3/c19-18(20)5-14(6-18)16(22)21-7-15-9-24-12-17(15,10-21)11-23-8-13-3-1-2-4-13/h13-15H,1-12H2/t15-,17-/m1/s1
InChIKeyLDKGIMKPFVYCEX-NVXWUHKLSA-N
MW343.41 g/mol
LogP2.71
Rot. Bonds5

About [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone

[(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 97420986) has the molecular formula C18H27F2NO3 and a molecular weight of 343.41 g/mol. Its IUPAC name is [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID97420986
Molecular FormulaC18H27F2NO3
Molecular Weight343.41 g/mol
Exact Mass343.20
IUPAC Name[(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone
SMILESO=C(C1CC(F)(F)C1)N1C[C@@H]2COC[C@]2(COCC2CCCC2)C1
InChIInChI=1S/C18H27F2NO3/c19-18(20)5-14(6-18)16(22)21-7-15-9-24-12-17(15,10-21)11-23-8-13-3-1-2-4-13/h13-15H,1-12H2/t15-,17-/m1/s1
InChIKeyLDKGIMKPFVYCEX-NVXWUHKLSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone with MolForge

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Related Compounds

[(3aR,6aS)-3a-(cyclopropylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-cyclopent-3-en-1-ylmethanone
CID 124800529
1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone
CID 97476979
[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 124795109
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-methylsulfonylpropan-1-one
CID 131697059
[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97421006
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone
CID 97421005
1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-cyclopentyloxyethanone
CID 97420903
N-[[(3aR,6aS)-5-(cyclohexanecarbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 124782036
(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155859597
2-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421039
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97423201
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-sulfonamide
CID 97420968

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone (CID 97420986) is [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone is O=C(C1CC(F)(F)C1)N1C[C@@H]2COC[C@]2(COCC2CCCC2)C1.
What is the InChIKey of [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is LDKGIMKPFVYCEX-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27F2NO3/c19-18(20)5-14(6-18)16(22)21-7-15-9-24-12-17(15,10-21)11-23-8-13-3-1-2-4-13/h13-15H,1-12H2/t15-,17-/m1/s1.
What are the key properties of [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone?
[(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 343.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 97420986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).