tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate

C11H19NO3 — CID 71279175

IUPACtert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCC(C[C@@H]1O)N2
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)11-5-4-7(12-11)6-8(11)13/h7-8,12-13H,4-6H2,1-3H3/t7?,8-,11+/m0/s1
InChIKeyPZWPLIKDRHICLX-CUROVOOSSA-N
MW213.28 g/mol
LogP0.58
Rot. Bonds1

About tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate

tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 71279175) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID71279175
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCC(C[C@@H]1O)N2
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)11-5-4-7(12-11)6-8(11)13/h7-8,12-13H,4-6H2,1-3H3/t7?,8-,11+/m0/s1
InChIKeyPZWPLIKDRHICLX-CUROVOOSSA-N
XLogP0.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 150227987
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CID 70815209
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tert-butyl 1-amino-5-hydroxycyclooctane-1-carboxylate
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7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl 2,2-difluoro-5-hydroxycyclohexane-1-carboxylate
CID 57058666
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
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tert-butyl 1-amino-4-tert-butylcyclohexane-1-carboxylate
CID 125425759
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
tert-butyl N-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]carbamate
CID 129371801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate (CID 71279175) is tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate is CC(C)(C)OC(=O)[C@@]12CCC(C[C@@H]1O)N2.
What is the InChIKey of tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is PZWPLIKDRHICLX-CUROVOOSSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)11-5-4-7(12-11)6-8(11)13/h7-8,12-13H,4-6H2,1-3H3/t7?,8-,11+/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate?
tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 71279175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).