tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C25H29ClFNO4 — CID 170377312

IUPACtert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(COc3ccc(Cl)cc3)CCC1([C@H](O)c1cccc(F)c1)CC2
InChIInChI=1S/C25H29ClFNO4/c1-23(2,3)32-22(30)28-24(16-31-20-9-7-18(26)8-10-20)11-13-25(28,14-12-24)21(29)17-5-4-6-19(27)15-17/h4-10,15,21,29H,11-14,16H2,1-3H3/t21-,24?,25?/m1/s1
InChIKeyZTWLNLUFSKBBED-BURHJUHKSA-N
MW461.96 g/mol
LogP5.89
Rot. Bonds5

About tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 170377312) has the molecular formula C25H29ClFNO4 and a molecular weight of 461.96 g/mol. Its IUPAC name is tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID170377312
Molecular FormulaC25H29ClFNO4
Molecular Weight461.96 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(COc3ccc(Cl)cc3)CCC1([C@H](O)c1cccc(F)c1)CC2
InChIInChI=1S/C25H29ClFNO4/c1-23(2,3)32-22(30)28-24(16-31-20-9-7-18(26)8-10-20)11-13-25(28,14-12-24)21(29)17-5-4-6-19(27)15-17/h4-10,15,21,29H,11-14,16H2,1-3H3/t21-,24?,25?/m1/s1
InChIKeyZTWLNLUFSKBBED-BURHJUHKSA-N
XLogP5.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 1-benzyl-4-[(S)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 170172314
tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 170377310
methyl 3-(4-chlorophenoxy)-2-(3-fluorophenyl)propanoate
CID 117243472
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
2-(4-chlorophenoxy)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 43017004
tert-butyl 1-[(3-bromophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67285210
tert-butyl 4-[2-(3-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68861742
tert-butyl (2R)-2-[(1R,2R)-2-(3-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134282138
tert-butyl 5-[(S)-(3-fluorophenyl)-hydroxymethyl]-2-[(4-methoxycyclohexyl)methyl]-2-methylpyrrolidine-1-carboxylate
CID 171782653
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 162422874
2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 170377312) is tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2(COc3ccc(Cl)cc3)CCC1([C@H](O)c1cccc(F)c1)CC2.
What is the InChIKey of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ZTWLNLUFSKBBED-BURHJUHKSA-N. The full InChI is InChI=1S/C25H29ClFNO4/c1-23(2,3)32-22(30)28-24(16-31-20-9-7-18(26)8-10-20)11-13-25(28,14-12-24)21(29)17-5-4-6-19(27)15-17/h4-10,15,21,29H,11-14,16H2,1-3H3/t21-,24?,25?/m1/s1.
What are the key properties of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 461.96 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-chlorophenoxy)methyl]-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 170377312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).