methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate

C27H27F2N3O4 — CID 134400180

IUPACmethyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H]3CC(OCc4c(-c5c(F)cccc5F)noc4C4CC4)C[C@H]3C2)nc1
InChIInChI=1S/C27H27F2N3O4/c1-34-27(33)16-7-8-23(30-11-16)32-12-17-9-19(10-18(17)13-32)35-14-20-25(31-36-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29/h2-4,7-8,11,15,17-19H,5-6,9-10,12-14H2,1H3/t17-,18+,19?
InChIKeyVDNYFLMESKLTSP-DFNIBXOVSA-N
MW495.53 g/mol
LogP5.11
Rot. Bonds7

About methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate

methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate (PubChem CID 134400180) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate
PubChem CID134400180
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Namemethyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H]3CC(OCc4c(-c5c(F)cccc5F)noc4C4CC4)C[C@H]3C2)nc1
InChIInChI=1S/C27H27F2N3O4/c1-34-27(33)16-7-8-23(30-11-16)32-12-17-9-19(10-18(17)13-32)35-14-20-25(31-36-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29/h2-4,7-8,11,15,17-19H,5-6,9-10,12-14H2,1H3/t17-,18+,19?
InChIKeyVDNYFLMESKLTSP-DFNIBXOVSA-N
XLogP5.11
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate (CID 134400180) is methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2C[C@H]3CC(OCc4c(-c5c(F)cccc5F)noc4C4CC4)C[C@H]3C2)nc1.
What is the InChIKey of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate?
The InChIKey is VDNYFLMESKLTSP-DFNIBXOVSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-34-27(33)16-7-8-23(30-11-16)32-12-17-9-19(10-18(17)13-32)35-14-20-25(31-36-26(20)15-5-6-15)24-21(28)3-2-4-22(24)29/h2-4,7-8,11,15,17-19H,5-6,9-10,12-14H2,1H3/t17-,18+,19?.
What are the key properties of methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate?
methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3aS,6aR)-5-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134400180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).