methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate

C23H18F2N2O4 — CID 2759755

IUPACmethyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate
SMILESCOC(=O)c1cc(N)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1F
InChIInChI=1S/C23H18F2N2O4/c1-30-22(28)16-10-18(26)21(20(25)19(16)24)27-23(29)31-11-17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2-10,17H,11,26H2,1H3,(H,27,29)
InChIKeyXBWNJDPZTJVEPE-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.69
Rot. Bonds4

About methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate

methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate (PubChem CID 2759755) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate
PubChem CID2759755
Molecular FormulaC23H18F2N2O4
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Namemethyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate
SMILESCOC(=O)c1cc(N)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1F
InChIInChI=1S/C23H18F2N2O4/c1-30-22(28)16-10-18(26)21(20(25)19(16)24)27-23(29)31-11-17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2-10,17H,11,26H2,1H3,(H,27,29)
InChIKeyXBWNJDPZTJVEPE-UHFFFAOYSA-N
XLogP4.69
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
9H-fluoren-9-ylmethyl N-aminocarbamate;hydrochloride
CID 23080809
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338
4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
CID 142685185
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
9H-fluoren-9-ylmethyl N-(methylamino)carbamate
CID 10516035
9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
CID 175433013
CID 58624123
CID 58624123
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate?
The IUPAC name of methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate (CID 2759755) is methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate?
The canonical SMILES for methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate is COC(=O)c1cc(N)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1F.
What is the InChIKey of methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate?
The InChIKey is XBWNJDPZTJVEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c1-30-22(28)16-10-18(26)21(20(25)19(16)24)27-23(29)31-11-17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2-10,17H,11,26H2,1H3,(H,27,29).
What are the key properties of methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate?
methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate has a molecular weight of 424.40 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-difluorobenzoate is sourced from PubChem (CID 2759755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).