tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C18H26N2O2 — CID 86330913

IUPACtert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2NCc1ccccc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-14-9-15(20)10-16(14)19-11-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyHFIAICRLCXYAAE-OAGGEKHMSA-N
MW302.42 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86330913) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID86330913
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2NCc1ccccc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-14-9-15(20)10-16(14)19-11-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3/t14-,15-,16+/m1/s1
InChIKeyHFIAICRLCXYAAE-OAGGEKHMSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68899427
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793323
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
benzyl (1R,4R,5R)-5-[(2-methyldiphosphanyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158562234
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
CID 67435670
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 86330913) is tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2NCc1ccccc1.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HFIAICRLCXYAAE-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-14-9-15(20)10-16(14)19-11-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3/t14-,15-,16+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86330913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).