tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C14H23NO3 — CID 164663887

IUPACtert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C2C1(CO)CC1
InChIInChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-7-9-6-10(15)11(9)14(8-16)4-5-14/h9-11,16H,4-8H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyYYHDFDVVLFMZME-QRHSGQBVSA-N
MW253.34 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 164663887) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID164663887
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C2C1(CO)CC1
InChIInChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-7-9-6-10(15)11(9)14(8-16)4-5-14/h9-11,16H,4-8H2,1-3H3/t9-,10-,11?/m0/s1
InChIKeyYYHDFDVVLFMZME-QRHSGQBVSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267
tert-butyl (2R)-2-[1-(hydroxymethyl)cyclopropyl]pyrrolidine-1-carboxylate
CID 156693185
(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 170904715
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
tert-butyl (1R,2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169118534
tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53306128
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 164663887) is tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C2C1(CO)CC1.
What is the InChIKey of tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is YYHDFDVVLFMZME-QRHSGQBVSA-N. The full InChI is InChI=1S/C14H23NO3/c1-13(2,3)18-12(17)15-7-9-6-10(15)11(9)14(8-16)4-5-14/h9-11,16H,4-8H2,1-3H3/t9-,10-,11?/m0/s1.
What are the key properties of tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-5-[1-(hydroxymethyl)cyclopropyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 164663887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).