(4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C35H45NO4Si — CID 87729259

IUPAC(4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESCCOOCC1C(=O)N([C@@H](C)c2ccccc2)C[C@H]1C1(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H45NO4Si/c1-5-39-40-26-31-32(25-36(33(31)37)27(2)28-15-9-6-10-16-28)35(23-24-35)22-21-34(3,4)41(38,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,27,31-32,38H,5,21-26H2,1-4H3/t27-,31?,32+/m0/s1
InChIKeyRNUSBSIZRKSJJU-LJULHQSOSA-N
MW571.83 g/mol
LogP5.88
Rot. Bonds13

About (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

(4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 87729259) has the molecular formula C35H45NO4Si and a molecular weight of 571.83 g/mol. Its IUPAC name is (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID87729259
Molecular FormulaC35H45NO4Si
Molecular Weight571.83 g/mol
Exact Mass571.31
IUPAC Name(4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESCCOOCC1C(=O)N([C@@H](C)c2ccccc2)C[C@H]1C1(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H45NO4Si/c1-5-39-40-26-31-32(25-36(33(31)37)27(2)28-15-9-6-10-16-28)35(23-24-35)22-21-34(3,4)41(38,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,27,31-32,38H,5,21-26H2,1-4H3/t27-,31?,32+/m0/s1
InChIKeyRNUSBSIZRKSJJU-LJULHQSOSA-N
XLogP5.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 87729259) is (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is CCOOCC1C(=O)N([C@@H](C)c2ccccc2)C[C@H]1C1(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is RNUSBSIZRKSJJU-LJULHQSOSA-N. The full InChI is InChI=1S/C35H45NO4Si/c1-5-39-40-26-31-32(25-36(33(31)37)27(2)28-15-9-6-10-16-28)35(23-24-35)22-21-34(3,4)41(38,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,27,31-32,38H,5,21-26H2,1-4H3/t27-,31?,32+/m0/s1.
What are the key properties of (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 571.83 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(ethylperoxymethyl)-4-[1-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 87729259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).