tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate

C14H25NO4 — CID 165453948

IUPACtert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCOCC12CCN(C(=O)OC(C)(C)C)C(CO)(C1)C2
InChIInChI=1S/C14H25NO4/c1-12(2,3)19-11(17)15-6-5-13(10-18-4)7-14(15,8-13)9-16/h16H,5-10H2,1-4H3
InChIKeySRLGJBFNYAFVJB-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.78
Rot. Bonds3

About tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate

tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 165453948) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
PubChem CID165453948
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCOCC12CCN(C(=O)OC(C)(C)C)C(CO)(C1)C2
InChIInChI=1S/C14H25NO4/c1-12(2,3)19-11(17)15-6-5-13(10-18-4)7-14(15,8-13)9-16/h16H,5-10H2,1-4H3
InChIKeySRLGJBFNYAFVJB-UHFFFAOYSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 174039842
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
tert-butyl 4-cyano-1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 156704529
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
4-methoxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 155893247
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate
CID 70700837
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
4-hydroxy-2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 155893424
tert-butyl 2-(hydroxymethyl)-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate (CID 165453948) is tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate is COCC12CCN(C(=O)OC(C)(C)C)C(CO)(C1)C2.
What is the InChIKey of tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The InChIKey is SRLGJBFNYAFVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-12(2,3)19-11(17)15-6-5-13(10-18-4)7-14(15,8-13)9-16/h16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(hydroxymethyl)-5-(methoxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 165453948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).