tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H23NO3 — CID 175855267

IUPACtert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(O)C3CC3)[C@@H]2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-6-9-10(7-15)11(9)12(16)8-4-5-8/h8-12,16H,4-7H2,1-3H3/t9-,10+,11?,12?
InChIKeyIQDKMFBAJYLQQG-ZYANWLCNSA-N
MW253.34 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175855267) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175855267
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(O)C3CC3)[C@@H]2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-6-9-10(7-15)11(9)12(16)8-4-5-8/h8-12,16H,4-7H2,1-3H3/t9-,10+,11?,12?
InChIKeyIQDKMFBAJYLQQG-ZYANWLCNSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-[hydroxy(piperidin-4-yl)methyl]azetidine-1-carboxylate
CID 155895775
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl 3-[(4-propan-2-ylcyclohexyl)amino]azetidine-1-carboxylate
CID 107241780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175855267) is tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C(O)C3CC3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IQDKMFBAJYLQQG-ZYANWLCNSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-6-9-10(7-15)11(9)12(16)8-4-5-8/h8-12,16H,4-7H2,1-3H3/t9-,10+,11?,12?.
What are the key properties of tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175855267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).