tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H27NO2 — CID 70142250

IUPACtert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(CCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H27NO2/c1-19(2,3)22-18(21)20-12-16-15(17(16)13-20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15?,16-,17+
InChIKeyFNLDNHLXNUSUML-ALOPSCKCSA-N
MW301.43 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 70142250) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID70142250
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Nametert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(CCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H27NO2/c1-19(2,3)22-18(21)20-12-16-15(17(16)13-20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15?,16-,17+
InChIKeyFNLDNHLXNUSUML-ALOPSCKCSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 6-(1-phenylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238428
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 127263369
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 70142250) is tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(CCCc3ccccc3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is FNLDNHLXNUSUML-ALOPSCKCSA-N. The full InChI is InChI=1S/C19H27NO2/c1-19(2,3)22-18(21)20-12-16-15(17(16)13-20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3/t15?,16-,17+.
What are the key properties of tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 70142250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).