(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one

C35H63NO4Si2 — CID 11227357

IUPAC(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one
SMILESC=CCCC[C@H]1[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C35H63NO4Si2/c1-15-16-17-18-32-33(39-41(24(2)3,25(4)5)26(6)7)34(40-42(27(8)9,28(10)11)29(12)13)35(37)36(32)23-30-19-21-31(38-14)22-20-30/h15,19-22,24-29,32-34H,1,16-18,23H2,2-14H3/t32-,33-,34+/m0/s1
InChIKeyCQQQZNOWSYOWKC-DHWXLLNHSA-N
MW618.06 g/mol
LogP9.88
Rot. Bonds17

About (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one

(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one (PubChem CID 11227357) has the molecular formula C35H63NO4Si2 and a molecular weight of 618.06 g/mol. Its IUPAC name is (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one
PubChem CID11227357
Molecular FormulaC35H63NO4Si2
Molecular Weight618.06 g/mol
Exact Mass617.43
IUPAC Name(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one
SMILESC=CCCC[C@H]1[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C35H63NO4Si2/c1-15-16-17-18-32-33(39-41(24(2)3,25(4)5)26(6)7)34(40-42(27(8)9,28(10)11)29(12)13)35(37)36(32)23-30-19-21-31(38-14)22-20-30/h15,19-22,24-29,32-34H,1,16-18,23H2,2-14H3/t32-,33-,34+/m0/s1
InChIKeyCQQQZNOWSYOWKC-DHWXLLNHSA-N
XLogP9.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.06
LogP ≤ 59.88
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethenyl-1-(4-methoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidin-2-one
CID 68943315
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methyl]-6-prop-2-enylpiperidin-2-one
CID 11234665
5-ethenyl-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 175926210
1-but-3-enyl-4-[(4-methoxyphenyl)methyl]pyrazine-2,3-dione
CID 163351485
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
(5S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-5-propan-2-yl-2,5-dihydropyrazin-3-one
CID 16725898
(3R,4S)-1-(4-methoxyphenyl)-4-pentan-3-yl-3-tri(propan-2-yl)silyloxyazetidin-2-one
CID 139915959
1-[(4-methoxyphenyl)methyl]-3-phenyl-2-propan-2-yl-4-prop-2-enoxy-2H-pyrrol-5-one
CID 177455231
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
5-iodo-1-[(4-methoxyphenyl)methyl]-4-pent-4-enyltriazole
CID 90091461

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one?
The IUPAC name of (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one (CID 11227357) is (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one?
The canonical SMILES for (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one is C=CCCC[C@H]1[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one?
The InChIKey is CQQQZNOWSYOWKC-DHWXLLNHSA-N. The full InChI is InChI=1S/C35H63NO4Si2/c1-15-16-17-18-32-33(39-41(24(2)3,25(4)5)26(6)7)34(40-42(27(8)9,28(10)11)29(12)13)35(37)36(32)23-30-19-21-31(38-14)22-20-30/h15,19-22,24-29,32-34H,1,16-18,23H2,2-14H3/t32-,33-,34+/m0/s1.
What are the key properties of (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one?
(3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one has a molecular weight of 618.06 g/mol, XLogP of 9.88, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-1-[(4-methoxyphenyl)methyl]-5-pent-4-enyl-3,4-bis[tri(propan-2-yl)silyloxy]pyrrolidin-2-one is sourced from PubChem (CID 11227357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).