tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate

C21H30N2O3 — CID 178185675

IUPACtert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCc2ccccc21
InChIInChI=1S/C21H30N2O3/c1-5-11-21(25)12-14-22(19(24)26-20(2,3)4)15-18(21)23-13-10-16-8-6-7-9-17(16)23/h5-9,18,25H,1,10-15H2,2-4H3/t18-,21+/m0/s1
InChIKeyYINHMRNLBKPFSB-GHTZIAJQSA-N
MW358.48 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate

tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 178185675) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID178185675
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCc2ccccc21
InChIInChI=1S/C21H30N2O3/c1-5-11-21(25)12-14-22(19(24)26-20(2,3)4)15-18(21)23-13-10-16-8-6-7-9-17(16)23/h5-9,18,25H,1,10-15H2,2-4H3/t18-,21+/m0/s1
InChIKeyYINHMRNLBKPFSB-GHTZIAJQSA-N
XLogP3.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate (CID 178185675) is tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1N1CCc2ccccc21.
What is the InChIKey of tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is YINHMRNLBKPFSB-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-5-11-21(25)12-14-22(19(24)26-20(2,3)4)15-18(21)23-13-10-16-8-6-7-9-17(16)23/h5-9,18,25H,1,10-15H2,2-4H3/t18-,21+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-(2,3-dihydroindol-1-yl)-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 178185675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).