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

C27H30N2O4 — CID 171886687

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C)cc1N
InChIInChI=1S/C27H30N2O4/c1-16-14-24(28)17(2)13-22(16)26(31)25(30)11-12-29-27(32)33-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-10,13-14,23,25-26,30-31H,11-12,15,28H2,1-2H3,(H,29,32)
InChIKeyDWHXDFRVBNQLQE-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.21
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886687) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886687
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C)cc1N
InChIInChI=1S/C27H30N2O4/c1-16-14-24(28)17(2)13-22(16)26(31)25(30)11-12-29-27(32)33-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-10,13-14,23,25-26,30-31H,11-12,15,28H2,1-2H3,(H,29,32)
InChIKeyDWHXDFRVBNQLQE-UHFFFAOYSA-N
XLogP4.21
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700
9H-fluoren-9-ylmethyl N-[4-(4-acetyl-5-hydroxy-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887189
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-methylthiophen-3-yl)butyl]carbamate
CID 171886024
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-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887754
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171886687) is 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1cc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C)cc1N.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is DWHXDFRVBNQLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-16-14-24(28)17(2)13-22(16)26(31)25(30)11-12-29-27(32)33-15-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-10,13-14,23,25-26,30-31H,11-12,15,28H2,1-2H3,(H,29,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).