tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C14H26N2O3 — CID 83826025

IUPACtert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1[C@H]2C(CO)C[C@@H](CN1C(=O)OC(C)(C)C)N2C
InChIInChI=1S/C14H26N2O3/c1-9-12-10(8-17)6-11(15(12)5)7-16(9)13(18)19-14(2,3)4/h9-12,17H,6-8H2,1-5H3/t9?,10?,11-,12-/m0/s1
InChIKeyVXEKPPNAKKBJRJ-QQFIATSDSA-N
MW270.37 g/mol
LogP1.31
Rot. Bonds1

About tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 83826025) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID83826025
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC1[C@H]2C(CO)C[C@@H](CN1C(=O)OC(C)(C)C)N2C
InChIInChI=1S/C14H26N2O3/c1-9-12-10(8-17)6-11(15(12)5)7-16(9)13(18)19-14(2,3)4/h9-12,17H,6-8H2,1-5H3/t9?,10?,11-,12-/m0/s1
InChIKeyVXEKPPNAKKBJRJ-QQFIATSDSA-N
XLogP1.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 83826025) is tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC1[C@H]2C(CO)C[C@@H](CN1C(=O)OC(C)(C)C)N2C.
What is the InChIKey of tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VXEKPPNAKKBJRJ-QQFIATSDSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-9-12-10(8-17)6-11(15(12)5)7-16(9)13(18)19-14(2,3)4/h9-12,17H,6-8H2,1-5H3/t9?,10?,11-,12-/m0/s1.
What are the key properties of tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-7-(hydroxymethyl)-2,8-dimethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 83826025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).