tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C25H31FN2O2 — CID 59438599

IUPACtert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC2C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O2/c1-25(2,3)30-24(29)28-14-13-20-16-27(15-18-7-5-4-6-8-18)17-22(20)23(28)19-9-11-21(26)12-10-19/h4-12,20,22-23H,13-17H2,1-3H3/t20-,22?,23?/m1/s1
InChIKeySDNRGKDWYCGAAT-RDABAPPSSA-N
MW410.53 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 59438599) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID59438599
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Nametert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC2C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O2/c1-25(2,3)30-24(29)28-14-13-20-16-27(15-18-7-5-4-6-8-18)17-22(20)23(28)19-9-11-21(26)12-10-19/h4-12,20,22-23H,13-17H2,1-3H3/t20-,22?,23?/m1/s1
InChIKeySDNRGKDWYCGAAT-RDABAPPSSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 59438599) is tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC2C1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is SDNRGKDWYCGAAT-RDABAPPSSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-25(2,3)30-24(29)28-14-13-20-16-27(15-18-7-5-4-6-8-18)17-22(20)23(28)19-9-11-21(26)12-10-19/h4-12,20,22-23H,13-17H2,1-3H3/t20-,22?,23?/m1/s1.
What are the key properties of tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 410.53 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7aS)-2-benzyl-4-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 59438599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).