ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate

C28H37NO3 — CID 50915256

IUPACethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2c3c(cccc3C(C)C)C[C@H]2O)[C@H](c2ccccc2)[C@H]1CC
InChIInChI=1S/C28H37NO3/c1-5-21-23(28(31)32-6-2)15-16-29(26(21)19-11-8-7-9-12-19)27-24(30)17-20-13-10-14-22(18(3)4)25(20)27/h7-14,18,21,23-24,26-27,30H,5-6,15-17H2,1-4H3/t21-,23?,24+,26+,27+/m0/s1
InChIKeyAHQVBRURXSXBCM-JSCIJKBHSA-N
MW435.61 g/mol
LogP5.42
Rot. Bonds6

About ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate

ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate (PubChem CID 50915256) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate
PubChem CID50915256
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Nameethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2c3c(cccc3C(C)C)C[C@H]2O)[C@H](c2ccccc2)[C@H]1CC
InChIInChI=1S/C28H37NO3/c1-5-21-23(28(31)32-6-2)15-16-29(26(21)19-11-8-7-9-12-19)27-24(30)17-20-13-10-14-22(18(3)4)25(20)27/h7-14,18,21,23-24,26-27,30H,5-6,15-17H2,1-4H3/t21-,23?,24+,26+,27+/m0/s1
InChIKeyAHQVBRURXSXBCM-JSCIJKBHSA-N
XLogP5.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate (CID 50915256) is ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2c3c(cccc3C(C)C)C[C@H]2O)[C@H](c2ccccc2)[C@H]1CC.
What is the InChIKey of ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate?
The InChIKey is AHQVBRURXSXBCM-JSCIJKBHSA-N. The full InChI is InChI=1S/C28H37NO3/c1-5-21-23(28(31)32-6-2)15-16-29(26(21)19-11-8-7-9-12-19)27-24(30)17-20-13-10-14-22(18(3)4)25(20)27/h7-14,18,21,23-24,26-27,30H,5-6,15-17H2,1-4H3/t21-,23?,24+,26+,27+/m0/s1.
What are the key properties of ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate?
ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate has a molecular weight of 435.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-ethyl-1-[(1S,2R)-2-hydroxy-7-propan-2-yl-2,3-dihydro-1H-inden-1-yl]-2-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 50915256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).