(5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one

C33H29NO3 — CID 134871991

IUPAC(5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C(/C=C\c1ccccc1)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29NO3/c35-31(23-21-26-13-5-1-6-14-26)34-30(22-24-32(34)36)25-37-33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-21,23,30H,22,24-25H2/b23-21-/t30-/m0/s1
InChIKeyAFQMTCZTFCREGJ-HYWKDPKLSA-N
MW487.60 g/mol
LogP6.23
Rot. Bonds8

About (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one

(5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 134871991) has the molecular formula C33H29NO3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID134871991
Molecular FormulaC33H29NO3
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name(5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESO=C(/C=C\c1ccccc1)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H29NO3/c35-31(23-21-26-13-5-1-6-14-26)34-30(22-24-32(34)36)25-37-33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-21,23,30H,22,24-25H2/b23-21-/t30-/m0/s1
InChIKeyAFQMTCZTFCREGJ-HYWKDPKLSA-N
XLogP6.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one (CID 134871991) is (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one is O=C(/C=C\c1ccccc1)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is AFQMTCZTFCREGJ-HYWKDPKLSA-N. The full InChI is InChI=1S/C33H29NO3/c35-31(23-21-26-13-5-1-6-14-26)34-30(22-24-32(34)36)25-37-33(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-21,23,30H,22,24-25H2/b23-21-/t30-/m0/s1.
What are the key properties of (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
(5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 487.60 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(Z)-3-phenylprop-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 134871991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).