6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol

C27H30F3N3O5 — CID 142312894

IUPAC6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol
SMILESCC(C)(F)c1onc(-c2ccccc2OC(F)F)c1CO.O=C(O)c1ccc(N2C[C@H]3CCC[C@H]3C2)nc1
InChIInChI=1S/C14H14F3NO3.C13H16N2O2/c1-14(2,17)12-9(7-19)11(18-21-12)8-5-3-4-6-10(8)20-13(15)16;16-13(17)9-4-5-12(14-6-9)15-7-10-2-1-3-11(10)8-15/h3-6,13,19H,7H2,1-2H3;4-6,10-11H,1-3,7-8H2,(H,16,17)/t;10-,11+
InChIKeyGZAFEFYYJWXRSS-VDEZLEMYSA-N
MW533.55 g/mol
LogP5.66
Rot. Bonds7

About 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol

6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol (PubChem CID 142312894) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol.

Molecular Properties

Compound Name6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol
PubChem CID142312894
Molecular FormulaC27H30F3N3O5
Molecular Weight533.55 g/mol
Exact Mass533.21
IUPAC Name6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol
SMILESCC(C)(F)c1onc(-c2ccccc2OC(F)F)c1CO.O=C(O)c1ccc(N2C[C@H]3CCC[C@H]3C2)nc1
InChIInChI=1S/C14H14F3NO3.C13H16N2O2/c1-14(2,17)12-9(7-19)11(18-21-12)8-5-3-4-6-10(8)20-13(15)16;16-13(17)9-4-5-12(14-6-9)15-7-10-2-1-3-11(10)8-15/h3-6,13,19H,7H2,1-2H3;4-6,10-11H,1-3,7-8H2,(H,16,17)/t;10-,11+
InChIKeyGZAFEFYYJWXRSS-VDEZLEMYSA-N
XLogP5.66
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol?
The IUPAC name of 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol (CID 142312894) is 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol.
What is the SMILES notation for 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol?
The canonical SMILES for 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol is CC(C)(F)c1onc(-c2ccccc2OC(F)F)c1CO.O=C(O)c1ccc(N2C[C@H]3CCC[C@H]3C2)nc1.
What is the InChIKey of 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol?
The InChIKey is GZAFEFYYJWXRSS-VDEZLEMYSA-N. The full InChI is InChI=1S/C14H14F3NO3.C13H16N2O2/c1-14(2,17)12-9(7-19)11(18-21-12)8-5-3-4-6-10(8)20-13(15)16;16-13(17)9-4-5-12(14-6-9)15-7-10-2-1-3-11(10)8-15/h3-6,13,19H,7H2,1-2H3;4-6,10-11H,1-3,7-8H2,(H,16,17)/t;10-,11+.
What are the key properties of 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol?
6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol has a molecular weight of 533.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid;[3-[2-(difluoromethoxy)phenyl]-5-(2-fluoropropan-2-yl)-1,2-oxazol-4-yl]methanol is sourced from PubChem (CID 142312894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).