(1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate

C27H37F2NO4Si — CID 100999095

IUPAC(1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
SMILESCCC(O)C(OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)=C(F)F
InChIInChI=1S/C27H37F2NO4Si/c1-7-23(31)24(25(28)29)34-26(32)30(20(2)3)18-19-33-35(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23,31H,7,18-19H2,1-6H3
InChIKeyRLXWTSPLFNDWLX-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.29
Rot. Bonds10

About (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate

(1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate (PubChem CID 100999095) has the molecular formula C27H37F2NO4Si and a molecular weight of 505.68 g/mol. Its IUPAC name is (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
PubChem CID100999095
Molecular FormulaC27H37F2NO4Si
Molecular Weight505.68 g/mol
Exact Mass505.25
IUPAC Name(1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
SMILESCCC(O)C(OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)=C(F)F
InChIInChI=1S/C27H37F2NO4Si/c1-7-23(31)24(25(28)29)34-26(32)30(20(2)3)18-19-33-35(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23,31H,7,18-19H2,1-6H3
InChIKeyRLXWTSPLFNDWLX-UHFFFAOYSA-N
XLogP5.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The IUPAC name of (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate (CID 100999095) is (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate is CCC(O)C(OC(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)=C(F)F.
What is the InChIKey of (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The InChIKey is RLXWTSPLFNDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2NO4Si/c1-7-23(31)24(25(28)29)34-26(32)30(20(2)3)18-19-33-35(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,20,23,31H,7,18-19H2,1-6H3.
What are the key properties of (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
(1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate has a molecular weight of 505.68 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-hydroxypent-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 100999095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).