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

C25H25ClN2O4 — CID 171886334

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cc(Cl)ccc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25ClN2O4/c26-15-9-10-20(22(27)13-15)24(30)23(29)11-12-28-25(31)32-14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-10,13,21,23-24,29-30H,11-12,14,27H2,(H,28,31)
InChIKeyMCZOTPJMUZGLBS-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.25
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886334) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886334
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cc(Cl)ccc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H25ClN2O4/c26-15-9-10-20(22(27)13-15)24(30)23(29)11-12-28-25(31)32-14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-10,13,21,23-24,29-30H,11-12,14,27H2,(H,28,31)
InChIKeyMCZOTPJMUZGLBS-UHFFFAOYSA-N
XLogP4.25
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.25
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-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886453
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
9H-fluoren-9-ylmethyl N-[4-(5-chloro-3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886891
9H-fluoren-9-ylmethyl N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171887545
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886199
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171886334) is 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate is Nc1cc(Cl)ccc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is MCZOTPJMUZGLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c26-15-9-10-20(22(27)13-15)24(30)23(29)11-12-28-25(31)32-14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-10,13,21,23-24,29-30H,11-12,14,27H2,(H,28,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 452.94 g/mol, XLogP of 4.25, 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-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).