ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate

C23H29NO3 — CID 11314618

IUPACethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](N[C@@H](C)c1ccccc1)CCC2
InChIInChI=1S/C23H29NO3/c1-3-26-23(25)16-27-22-13-12-19-10-7-11-21(14-20(19)15-22)24-17(2)18-8-5-4-6-9-18/h4-6,8-9,12-13,15,17,21,24H,3,7,10-11,14,16H2,1-2H3/t17-,21-/m0/s1
InChIKeyLROXPYCZVLKLBS-UWJYYQICSA-N
MW367.49 g/mol
LogP4.23
Rot. Bonds7

About ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate

ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate (PubChem CID 11314618) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
PubChem CID11314618
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1)C[C@@H](N[C@@H](C)c1ccccc1)CCC2
InChIInChI=1S/C23H29NO3/c1-3-26-23(25)16-27-22-13-12-19-10-7-11-21(14-20(19)15-22)24-17(2)18-8-5-4-6-9-18/h4-6,8-9,12-13,15,17,21,24H,3,7,10-11,14,16H2,1-2H3/t17-,21-/m0/s1
InChIKeyLROXPYCZVLKLBS-UWJYYQICSA-N
XLogP4.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate (CID 11314618) is ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1)C[C@@H](N[C@@H](C)c1ccccc1)CCC2.
What is the InChIKey of ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
The InChIKey is LROXPYCZVLKLBS-UWJYYQICSA-N. The full InChI is InChI=1S/C23H29NO3/c1-3-26-23(25)16-27-22-13-12-19-10-7-11-21(14-20(19)15-22)24-17(2)18-8-5-4-6-9-18/h4-6,8-9,12-13,15,17,21,24H,3,7,10-11,14,16H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate?
ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate has a molecular weight of 367.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6S)-6-[[(1S)-1-phenylethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate is sourced from PubChem (CID 11314618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).