benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate

C26H27NO4 — CID 54508868

IUPACbenzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate
SMILESO=C(C=CC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H27NO4/c28-24(22-13-12-20-9-4-5-10-21(20)17-22)14-15-25(29)27-16-6-11-23(27)26(30)31-18-19-7-2-1-3-8-19/h1-3,7-8,12-15,17,23H,4-6,9-11,16,18H2/t23-/m0/s1
InChIKeyYHRFXFPPEHNHNJ-QHCPKHFHSA-N
MW417.51 g/mol
LogP4.04
Rot. Bonds6

About benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 54508868) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID54508868
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namebenzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate
SMILESO=C(C=CC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H27NO4/c28-24(22-13-12-20-9-4-5-10-21(20)17-22)14-15-25(29)27-16-6-11-23(27)26(30)31-18-19-7-2-1-3-8-19/h1-3,7-8,12-15,17,23H,4-6,9-11,16,18H2/t23-/m0/s1
InChIKeyYHRFXFPPEHNHNJ-QHCPKHFHSA-N
XLogP4.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate (CID 54508868) is benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate is O=C(C=CC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)c1ccc2c(c1)CCCC2.
What is the InChIKey of benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is YHRFXFPPEHNHNJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO4/c28-24(22-13-12-20-9-4-5-10-21(20)17-22)14-15-25(29)27-16-6-11-23(27)26(30)31-18-19-7-2-1-3-8-19/h1-3,7-8,12-15,17,23H,4-6,9-11,16,18H2/t23-/m0/s1.
What are the key properties of benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54508868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).