9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate

C26H27N3O7 — CID 171887536

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O7/c1-35-15-12-20(24(27)22(13-15)29(33)34)25(31)23(30)10-11-28-26(32)36-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,12-13,21,23,25,30-31H,10-11,14,27H2,1H3,(H,28,32)
InChIKeyXYKBWJVTQVZYFF-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.51
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887536) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887536
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27N3O7/c1-35-15-12-20(24(27)22(13-15)29(33)34)25(31)23(30)10-11-28-26(32)36-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,12-13,21,23,25,30-31H,10-11,14,27H2,1H3,(H,28,32)
InChIKeyXYKBWJVTQVZYFF-UHFFFAOYSA-N
XLogP3.51
TPSA157.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate 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-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887354
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887754
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-hydroxy-3-methoxyphenyl)butyl]carbamate
CID 171886502
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887507
methyl 6-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyridine-3-carboxylate
CID 171887266
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171887536) is 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is COc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is XYKBWJVTQVZYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-35-15-12-20(24(27)22(13-15)29(33)34)25(31)23(30)10-11-28-26(32)36-14-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,12-13,21,23,25,30-31H,10-11,14,27H2,1H3,(H,28,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 493.52 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).