methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate

C31H43F2NO6SSi — CID 140862979

IUPACmethyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC(C)(OCOCC[Si](C)(C)C)C1
InChIInChI=1S/C31H43F2NO6SSi/c1-22-12-13-28(23-10-8-7-9-11-23)41(36,37)34(22)18-24-16-27(33)25(17-26(24)32)31(29(35)38-3)19-30(2,20-31)40-21-39-14-15-42(4,5)6/h7-11,16-17,22,28H,12-15,18-21H2,1-6H3/t22-,28+,30?,31?/m0/s1
InChIKeyOAQHPDKKHIMOOR-NZFLADSASA-N
MW623.84 g/mol
LogP6.31
Rot. Bonds11

About methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate

methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate (PubChem CID 140862979) has the molecular formula C31H43F2NO6SSi and a molecular weight of 623.84 g/mol. Its IUPAC name is methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate
PubChem CID140862979
Molecular FormulaC31H43F2NO6SSi
Molecular Weight623.84 g/mol
Exact Mass623.25
IUPAC Namemethyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC(C)(OCOCC[Si](C)(C)C)C1
InChIInChI=1S/C31H43F2NO6SSi/c1-22-12-13-28(23-10-8-7-9-11-23)41(36,37)34(22)18-24-16-27(33)25(17-26(24)32)31(29(35)38-3)19-30(2,20-31)40-21-39-14-15-42(4,5)6/h7-11,16-17,22,28H,12-15,18-21H2,1-6H3/t22-,28+,30?,31?/m0/s1
InChIKeyOAQHPDKKHIMOOR-NZFLADSASA-N
XLogP6.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate with MolForge

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Related Compounds

5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutyl]oxolan-2-one
CID 161476811
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
(1S)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2-trimethylsilylethoxymethoxy)cyclopentane-1-carbaldehyde
CID 145227088
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 135325907
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone
CID 134430293
methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118232533
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
CID 145227045
3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol
CID 123315439
methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
CID 129114888
3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
CID 135325935

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate (CID 140862979) is methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate is COC(=O)C1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC(C)(OCOCC[Si](C)(C)C)C1.
What is the InChIKey of methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate?
The InChIKey is OAQHPDKKHIMOOR-NZFLADSASA-N. The full InChI is InChI=1S/C31H43F2NO6SSi/c1-22-12-13-28(23-10-8-7-9-11-23)41(36,37)34(22)18-24-16-27(33)25(17-26(24)32)31(29(35)38-3)19-30(2,20-31)40-21-39-14-15-42(4,5)6/h7-11,16-17,22,28H,12-15,18-21H2,1-6H3/t22-,28+,30?,31?/m0/s1.
What are the key properties of methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate?
methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate has a molecular weight of 623.84 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-3-(2-trimethylsilylethoxymethoxy)cyclobutane-1-carboxylate is sourced from PubChem (CID 140862979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).