tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C25H30FNO3 — CID 170172314

IUPACtert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(Cc3ccccc3)CCC1([C@@H](O)c1cccc(F)c1)CC2
InChIInChI=1S/C25H30FNO3/c1-23(2,3)30-22(29)27-24(17-18-8-5-4-6-9-18)12-14-25(27,15-13-24)21(28)19-10-7-11-20(26)16-19/h4-11,16,21,28H,12-15,17H2,1-3H3/t21-,24?,25?/m0/s1
InChIKeyMBHLRKURLXWLKJ-ANYOXOOPSA-N
MW411.52 g/mol
LogP5.40
Rot. Bonds4

About tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 170172314) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID170172314
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(Cc3ccccc3)CCC1([C@@H](O)c1cccc(F)c1)CC2
InChIInChI=1S/C25H30FNO3/c1-23(2,3)30-22(29)27-24(17-18-8-5-4-6-9-18)12-14-25(27,15-13-24)21(28)19-10-7-11-20(26)16-19/h4-11,16,21,28H,12-15,17H2,1-3H3/t21-,24?,25?/m0/s1
InChIKeyMBHLRKURLXWLKJ-ANYOXOOPSA-N
XLogP5.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 170172314) is tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2(Cc3ccccc3)CCC1([C@@H](O)c1cccc(F)c1)CC2.
What is the InChIKey of tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MBHLRKURLXWLKJ-ANYOXOOPSA-N. The full InChI is InChI=1S/C25H30FNO3/c1-23(2,3)30-22(29)27-24(17-18-8-5-4-6-9-18)12-14-25(27,15-13-24)21(28)19-10-7-11-20(26)16-19/h4-11,16,21,28H,12-15,17H2,1-3H3/t21-,24?,25?/m0/s1.
What are the key properties of tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 170172314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).