tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H37FN2O2 — CID 166581064

IUPACtert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@]2(C)CCC[C@@]1(C)[C@H](F)[C@H](N(Cc1ccccc1)C1CC1)C2
InChIInChI=1S/C25H37FN2O2/c1-23(2,3)30-22(29)28-24(4)14-9-15-25(28,5)21(26)20(16-24)27(19-12-13-19)17-18-10-7-6-8-11-18/h6-8,10-11,19-21H,9,12-17H2,1-5H3/t20-,21-,24-,25+/m1/s1
InChIKeyAWROZZNLDWFGJC-YENTXNKWSA-N
MW416.58 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 166581064) has the molecular formula C25H37FN2O2 and a molecular weight of 416.58 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID166581064
Molecular FormulaC25H37FN2O2
Molecular Weight416.58 g/mol
Exact Mass416.28
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@]2(C)CCC[C@@]1(C)[C@H](F)[C@H](N(Cc1ccccc1)C1CC1)C2
InChIInChI=1S/C25H37FN2O2/c1-23(2,3)30-22(29)28-24(4)14-9-15-25(28,5)21(26)20(16-24)27(19-12-13-19)17-18-10-7-6-8-11-18/h6-8,10-11,19-21H,9,12-17H2,1-5H3/t20-,21-,24-,25+/m1/s1
InChIKeyAWROZZNLDWFGJC-YENTXNKWSA-N
XLogP5.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

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CID 68810453
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl (2R,3S)-3-(dibenzylamino)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 177451833
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 167445473
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
CID 87570963
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 166581064) is tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1[C@]2(C)CCC[C@@]1(C)[C@H](F)[C@H](N(Cc1ccccc1)C1CC1)C2.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AWROZZNLDWFGJC-YENTXNKWSA-N. The full InChI is InChI=1S/C25H37FN2O2/c1-23(2,3)30-22(29)28-24(4)14-9-15-25(28,5)21(26)20(16-24)27(19-12-13-19)17-18-10-7-6-8-11-18/h6-8,10-11,19-21H,9,12-17H2,1-5H3/t20-,21-,24-,25+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 416.58 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 166581064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).