3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid

C31H36FNO4Si — CID 177196004

IUPAC3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
SMILESCC(C)(C)[Si](F)(c1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1)C(C)(C)C
InChIInChI=1S/C31H36FNO4Si/c1-30(2,3)38(32,31(4,5)6)22-16-20(15-21(17-22)28(34)35)18-33-29(36)37-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-17,27H,18-19H2,1-6H3,(H,33,36)(H,34,35)
InChIKeyKFBMGMIQEBLSNR-UHFFFAOYSA-N
MW533.72 g/mol
LogP7.15
Rot. Bonds6

About 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid

3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid (PubChem CID 177196004) has the molecular formula C31H36FNO4Si and a molecular weight of 533.72 g/mol. Its IUPAC name is 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
PubChem CID177196004
Molecular FormulaC31H36FNO4Si
Molecular Weight533.72 g/mol
Exact Mass533.24
IUPAC Name3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid
SMILESCC(C)(C)[Si](F)(c1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1)C(C)(C)C
InChIInChI=1S/C31H36FNO4Si/c1-30(2,3)38(32,31(4,5)6)22-16-20(15-21(17-22)28(34)35)18-33-29(36)37-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-17,27H,18-19H2,1-6H3,(H,33,36)(H,34,35)
InChIKeyKFBMGMIQEBLSNR-UHFFFAOYSA-N
XLogP7.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid with MolForge

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Related Compounds

3-[[2,3-dihydro-1H-indene-2-carbonyl-[1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 68288099
2-(2-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)phenyl)acetic acid
CID 2756079
3-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
CID 2756080
2-{3-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]phenyl}acetic acid
CID 2756081
2-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
CID 10714385
4-[({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)methyl]benzoic acid
CID 11058171
4-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)ethyl]benzoic acid
CID 17040212
3-(4-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)phenyl)benzoic acid
CID 67187541
4-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
CID 2756083
3-(2-(((9H-fluoren-9-ylmethoxy)carbonyl)amino)ethyl)benzoic acid
CID 63794586
2-{[(9H-fluoren-9-yl)methoxy]carbonyl}-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
CID 81950192
2-(2-([(9H-Fluoren-9-ylmethoxy)carbonyl](methyl)amino)ethyl)benzoic acid
CID 104547078

Frequently Asked Questions

What is the IUPAC name of 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
The IUPAC name of 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid (CID 177196004) is 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
The canonical SMILES for 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid is CC(C)(C)[Si](F)(c1cc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1)C(C)(C)C.
What is the InChIKey of 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
The InChIKey is KFBMGMIQEBLSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO4Si/c1-30(2,3)38(32,31(4,5)6)22-16-20(15-21(17-22)28(34)35)18-33-29(36)37-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-17,27H,18-19H2,1-6H3,(H,33,36)(H,34,35).
What are the key properties of 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid?
3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid has a molecular weight of 533.72 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ditert-butyl(fluoro)silyl]-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoic acid is sourced from PubChem (CID 177196004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).