tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate

C13H17NO2 — CID 18632201

IUPACtert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h4-7,11,14H,8H2,1-3H3/t11-/m0/s1
InChIKeyBWLRZKYMVHFPLH-NSHDSACASA-N
MW219.28 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate

tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 18632201) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID18632201
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nametert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1Cc2ccccc2N1
InChIInChI=1S/C13H17NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h4-7,11,14H,8H2,1-3H3/t11-/m0/s1
InChIKeyBWLRZKYMVHFPLH-NSHDSACASA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate (CID 18632201) is tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1Cc2ccccc2N1.
What is the InChIKey of tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is BWLRZKYMVHFPLH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)16-12(15)11-8-9-6-4-5-7-10(9)14-11/h4-7,11,14H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate?
tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 18632201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).