tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

C28H41F2N3O4SSi — CID 131746153

IUPACtert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cccc(F)c2F)[C@@H]2C[C@]2(C(=O)N2CCCC2)S1
InChIInChI=1S/C28H41F2N3O4SSi/c1-26(2,3)37-25(35)33(18-36-15-16-39(5,6)7)24-31-27(4,19-11-10-12-20(29)22(19)30)21-17-28(21,38-24)23(34)32-13-8-9-14-32/h10-12,21H,8-9,13-18H2,1-7H3/t21-,27+,28-/m0/s1
InChIKeyMJKSOARCIGLURG-TXQOIQMMSA-N
MW581.80 g/mol
LogP6.21
Rot. Bonds7

About tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate

tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (PubChem CID 131746153) has the molecular formula C28H41F2N3O4SSi and a molecular weight of 581.80 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
PubChem CID131746153
Molecular FormulaC28H41F2N3O4SSi
Molecular Weight581.80 g/mol
Exact Mass581.26
IUPAC Nametert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
SMILESCC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cccc(F)c2F)[C@@H]2C[C@]2(C(=O)N2CCCC2)S1
InChIInChI=1S/C28H41F2N3O4SSi/c1-26(2,3)37-25(35)33(18-36-15-16-39(5,6)7)24-31-27(4,19-11-10-12-20(29)22(19)30)21-17-28(21,38-24)23(34)32-13-8-9-14-32/h10-12,21H,8-9,13-18H2,1-7H3/t21-,27+,28-/m0/s1
InChIKeyMJKSOARCIGLURG-TXQOIQMMSA-N
XLogP6.21
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.80
LogP ≤ 56.21
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The IUPAC name of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate (CID 131746153) is tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](C)(c2cccc(F)c2F)[C@@H]2C[C@]2(C(=O)N2CCCC2)S1.
What is the InChIKey of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
The InChIKey is MJKSOARCIGLURG-TXQOIQMMSA-N. The full InChI is InChI=1S/C28H41F2N3O4SSi/c1-26(2,3)37-25(35)33(18-36-15-16-39(5,6)7)24-31-27(4,19-11-10-12-20(29)22(19)30)21-17-28(21,38-24)23(34)32-13-8-9-14-32/h10-12,21H,8-9,13-18H2,1-7H3/t21-,27+,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate?
tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate has a molecular weight of 581.80 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S,6S)-5-(2,3-difluorophenyl)-5-methyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate is sourced from PubChem (CID 131746153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).