methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate

C26H23FN2O8 — CID 170835177

IUPACmethyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H23FN2O8/c1-36-25(32)19-10-21(27)18(11-22(19)29(34)35)24(31)23(30)12-28-26(33)37-13-20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20/h2-11,20,23-24,30-31H,12-13H2,1H3,(H,28,33)
InChIKeyJGYGZGBGLQDWRU-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.45
Rot. Bonds8

About methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate

methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate (PubChem CID 170835177) has the molecular formula C26H23FN2O8 and a molecular weight of 510.47 g/mol. Its IUPAC name is methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate
PubChem CID170835177
Molecular FormulaC26H23FN2O8
Molecular Weight510.47 g/mol
Exact Mass510.14
IUPAC Namemethyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1cc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H23FN2O8/c1-36-25(32)19-10-21(27)18(11-22(19)29(34)35)24(31)23(30)12-28-26(33)37-13-20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20/h2-11,20,23-24,30-31H,12-13H2,1H3,(H,28,33)
InChIKeyJGYGZGBGLQDWRU-UHFFFAOYSA-N
XLogP3.45
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834865
methyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methyl-3-nitrobenzoate
CID 170835179
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834593
9H-fluoren-9-ylmethyl N-[3-(3,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834866
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833767
9H-fluoren-9-ylmethyl N-[3-[2-fluoro-4-(methoxymethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170834709
9H-fluoren-9-ylmethyl N-[3-(2-acetyl-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834501
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
CID 170835132
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833989
9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833702
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834499

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate (CID 170835177) is methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate is COC(=O)c1cc(F)c(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate?
The InChIKey is JGYGZGBGLQDWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O8/c1-36-25(32)19-10-21(27)18(11-22(19)29(34)35)24(31)23(30)12-28-26(33)37-13-20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20/h2-11,20,23-24,30-31H,12-13H2,1H3,(H,28,33).
What are the key properties of methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate?
methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate has a molecular weight of 510.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-5-fluoro-2-nitrobenzoate is sourced from PubChem (CID 170835177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).