tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate

C14H24O3 — CID 134862153

IUPACtert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1C2CCC(C2)[C@H]1O
InChIInChI=1S/C14H24O3/c1-14(2,3)17-12(15)7-6-11-9-4-5-10(8-9)13(11)16/h9-11,13,16H,4-8H2,1-3H3/t9?,10?,11-,13+/m0/s1
InChIKeyAWBZODUBMDQQQT-TWHWIZHFSA-N
MW240.34 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate

tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 134862153) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID134862153
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@H]1C2CCC(C2)[C@H]1O
InChIInChI=1S/C14H24O3/c1-14(2,3)17-12(15)7-6-11-9-4-5-10(8-9)13(11)16/h9-11,13,16H,4-8H2,1-3H3/t9?,10?,11-,13+/m0/s1
InChIKeyAWBZODUBMDQQQT-TWHWIZHFSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate (CID 134862153) is tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate is CC(C)(C)OC(=O)CC[C@H]1C2CCC(C2)[C@H]1O.
What is the InChIKey of tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is AWBZODUBMDQQQT-TWHWIZHFSA-N. The full InChI is InChI=1S/C14H24O3/c1-14(2,3)17-12(15)7-6-11-9-4-5-10(8-9)13(11)16/h9-11,13,16H,4-8H2,1-3H3/t9?,10?,11-,13+/m0/s1.
What are the key properties of tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate?
tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 240.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S,3R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 134862153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).