tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate

C14H17NO5 — CID 57276482

IUPACtert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@H]1OC(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-12(16)15-10-7-5-4-6-9(10)8-11(15)19-13(17)18/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyWFGZCZWHAKRCOV-LLVKDONJSA-N
MW279.29 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 57276482) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate
PubChem CID57276482
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nametert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@H]1OC(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-12(16)15-10-7-5-4-6-9(10)8-11(15)19-13(17)18/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyWFGZCZWHAKRCOV-LLVKDONJSA-N
XLogP3.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate (CID 57276482) is tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1OC(=O)O.
What is the InChIKey of tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is WFGZCZWHAKRCOV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)20-12(16)15-10-7-5-4-6-9(10)8-11(15)19-13(17)18/h4-7,11H,8H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-carboxyoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 57276482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).