propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate

C25H37NO4 — CID 123862098

IUPACpropan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1C=C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C25H37NO4/c1-20(2)30-25(29)15-8-3-4-9-18-26-22(13-10-14-24(26)28)16-17-23(27)19-21-11-6-5-7-12-21/h5-7,11-12,16-17,20,22-23,27H,3-4,8-10,13-15,18-19H2,1-2H3/t22-,23-/m1/s1
InChIKeySYJNCHGPSBWSBZ-DHIUTWEWSA-N
MW415.57 g/mol
LogP4.43
Rot. Bonds12

About propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate

propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate (PubChem CID 123862098) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
PubChem CID123862098
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Namepropan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
SMILESCC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1C=C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C25H37NO4/c1-20(2)30-25(29)15-8-3-4-9-18-26-22(13-10-14-24(26)28)16-17-23(27)19-21-11-6-5-7-12-21/h5-7,11-12,16-17,20,22-23,27H,3-4,8-10,13-15,18-19H2,1-2H3/t22-,23-/m1/s1
InChIKeySYJNCHGPSBWSBZ-DHIUTWEWSA-N
XLogP4.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
The IUPAC name of propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate (CID 123862098) is propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate.
What is the SMILES notation for propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
The canonical SMILES for propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate is CC(C)OC(=O)CCCCCCN1C(=O)CCC[C@@H]1C=C[C@@H](O)Cc1ccccc1.
What is the InChIKey of propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
The InChIKey is SYJNCHGPSBWSBZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H37NO4/c1-20(2)30-25(29)15-8-3-4-9-18-26-22(13-10-14-24(26)28)16-17-23(27)19-21-11-6-5-7-12-21/h5-7,11-12,16-17,20,22-23,27H,3-4,8-10,13-15,18-19H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate?
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate has a molecular weight of 415.57 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate is sourced from PubChem (CID 123862098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).