1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine

C21H29FN2O — CID 124742328

IUPAC1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine
SMILESFc1cccc(CN2CCC(N[C@@H]3[C@@H]4CCO[C@H]4C34CCC4)CC2)c1
InChIInChI=1S/C21H29FN2O/c22-16-4-1-3-15(13-16)14-24-10-5-17(6-11-24)23-19-18-7-12-25-20(18)21(19)8-2-9-21/h1,3-4,13,17-20,23H,2,5-12,14H2/t18-,19+,20+/m0/s1
InChIKeyXTUJYEFVFLSMLD-XUVXKRRUSA-N
MW344.47 g/mol
LogP3.34
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine

1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine (PubChem CID 124742328) has the molecular formula C21H29FN2O and a molecular weight of 344.47 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine
PubChem CID124742328
Molecular FormulaC21H29FN2O
Molecular Weight344.47 g/mol
Exact Mass344.23
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine
SMILESFc1cccc(CN2CCC(N[C@@H]3[C@@H]4CCO[C@H]4C34CCC4)CC2)c1
InChIInChI=1S/C21H29FN2O/c22-16-4-1-3-15(13-16)14-24-10-5-17(6-11-24)23-19-18-7-12-25-20(18)21(19)8-2-9-21/h1,3-4,13,17-20,23H,2,5-12,14H2/t18-,19+,20+/m0/s1
InChIKeyXTUJYEFVFLSMLD-XUVXKRRUSA-N
XLogP3.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine with MolForge

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393998
N-[(1R,5R,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]-1-thiophen-2-ylpiperidin-4-amine
CID 124626947
N-[(3-fluorophenyl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865045
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
N-[2-(3-fluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865243
(3R,4R)-4-(cyclopropylamino)-1-[(3-fluorophenyl)methyl]piperidin-3-ol
CID 92568648
2,2-difluoro-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 158389197
N-(3-methylcyclobutyl)spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 115906391
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395876
(3R)-1-(2-fluorophenyl)-3-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]amino]piperidin-2-one
CID 97333005
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine (CID 124742328) is 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine is Fc1cccc(CN2CCC(N[C@@H]3[C@@H]4CCO[C@H]4C34CCC4)CC2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine?
The InChIKey is XTUJYEFVFLSMLD-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H29FN2O/c22-16-4-1-3-15(13-16)14-24-10-5-17(6-11-24)23-19-18-7-12-25-20(18)21(19)8-2-9-21/h1,3-4,13,17-20,23H,2,5-12,14H2/t18-,19+,20+/m0/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine?
1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine has a molecular weight of 344.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]piperidin-4-amine is sourced from PubChem (CID 124742328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).