2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide

C29H36Cl2F2N2O5Si — CID 155640684

IUPAC2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C(Oc3ccc(Cl)c(F)c3)C(N)=O)CC[C@]1(C(Oc1ccc(Cl)c(F)c1)C(N)=O)C2
InChIInChI=1S/C29H36Cl2F2N2O5Si/c1-27(2,3)41(4,5)40-22-14-28(23(25(34)36)38-16-6-8-18(30)20(32)12-16)10-11-29(22,15-28)24(26(35)37)39-17-7-9-19(31)21(33)13-17/h6-9,12-13,22-24H,10-11,14-15H2,1-5H3,(H2,34,36)(H2,35,37)/t22-,23?,24?,28-,29+/m1/s1
InChIKeyRDWOKGDJBDLEFX-REHHBFPLSA-N
MW629.60 g/mol
LogP6.39
Rot. Bonds10

About 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide

2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide (PubChem CID 155640684) has the molecular formula C29H36Cl2F2N2O5Si and a molecular weight of 629.60 g/mol. Its IUPAC name is 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide.

Molecular Properties

Compound Name2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
PubChem CID155640684
Molecular FormulaC29H36Cl2F2N2O5Si
Molecular Weight629.60 g/mol
Exact Mass628.17
IUPAC Name2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C(Oc3ccc(Cl)c(F)c3)C(N)=O)CC[C@]1(C(Oc1ccc(Cl)c(F)c1)C(N)=O)C2
InChIInChI=1S/C29H36Cl2F2N2O5Si/c1-27(2,3)41(4,5)40-22-14-28(23(25(34)36)38-16-6-8-18(30)20(32)12-16)10-11-29(22,15-28)24(26(35)37)39-17-7-9-19(31)21(33)13-17/h6-9,12-13,22-24H,10-11,14-15H2,1-5H3,(H2,34,36)(H2,35,37)/t22-,23?,24?,28-,29+/m1/s1
InChIKeyRDWOKGDJBDLEFX-REHHBFPLSA-N
XLogP6.39
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide with MolForge

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Related Compounds

2-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 139512673
2-(4-chloro-3-fluorophenoxy)octanamide
CID 175719063
3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 175702140
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
2-(4-chloro-3-fluorophenoxy)propanethioamide
CID 82716100
2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
CID 68676661
2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethanamine
CID 146156914
2-(4-chloro-3-fluorophenoxy)propanimidamide
CID 82716648
(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67178117
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
ethyl 2-(4-chloro-3-fluorophenoxy)-2,2-difluoroacetate
CID 82717095
(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide
CID 156678562

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The IUPAC name of 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide (CID 155640684) is 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide.
What is the SMILES notation for 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The canonical SMILES for 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C(Oc3ccc(Cl)c(F)c3)C(N)=O)CC[C@]1(C(Oc1ccc(Cl)c(F)c1)C(N)=O)C2.
What is the InChIKey of 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The InChIKey is RDWOKGDJBDLEFX-REHHBFPLSA-N. The full InChI is InChI=1S/C29H36Cl2F2N2O5Si/c1-27(2,3)41(4,5)40-22-14-28(23(25(34)36)38-16-6-8-18(30)20(32)12-16)10-11-29(22,15-28)24(26(35)37)39-17-7-9-19(31)21(33)13-17/h6-9,12-13,22-24H,10-11,14-15H2,1-5H3,(H2,34,36)(H2,35,37)/t22-,23?,24?,28-,29+/m1/s1.
What are the key properties of 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide?
2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide has a molecular weight of 629.60 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4R)-4-[2-amino-1-(4-chloro-3-fluorophenoxy)-2-oxoethyl]-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[2.2.1]heptanyl]-2-(4-chloro-3-fluorophenoxy)acetamide is sourced from PubChem (CID 155640684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).