tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C15H27NO3 — CID 44605565

IUPACtert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCC[C@@H]1C[C@@H]2CCC[C@H](O1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-7-12-10-11-8-6-9-13(18-12)16(11)14(17)19-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyIFYCPHSDUOKXQJ-XQQFMLRXSA-N
MW269.38 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 44605565) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID44605565
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCC[C@@H]1C[C@@H]2CCC[C@H](O1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-7-12-10-11-8-6-9-13(18-12)16(11)14(17)19-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyIFYCPHSDUOKXQJ-XQQFMLRXSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 3-[2-(1,3-dioxolan-2-yl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937686
tert-butyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938632
tert-butyl 3-(5-methylhex-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937929
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 44605565) is tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCC[C@@H]1C[C@@H]2CCC[C@H](O1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IFYCPHSDUOKXQJ-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-7-12-10-11-8-6-9-13(18-12)16(11)14(17)19-15(2,3)4/h11-13H,5-10H2,1-4H3/t11-,12+,13-/m0/s1.
What are the key properties of tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5S)-3-propyl-2-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 44605565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).