tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate

C30H33NO6 — CID 171887579

IUPACtert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H33NO6/c1-30(2,3)37-28(34)20-14-12-19(13-15-20)27(33)26(32)16-17-31-29(35)36-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-27,32-33H,16-18H2,1-3H3,(H,31,35)
InChIKeyGWTYHNJIQFLPCV-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate

tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate (PubChem CID 171887579) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate
PubChem CID171887579
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Nametert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H33NO6/c1-30(2,3)37-28(34)20-14-12-19(13-15-20)27(33)26(32)16-17-31-29(35)36-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-27,32-33H,16-18H2,1-3H3,(H,31,35)
InChIKeyGWTYHNJIQFLPCV-UHFFFAOYSA-N
XLogP4.97
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate 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-[3,4-dihydroxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]carbamate
CID 171887228
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171886469
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(4-acetamidophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887128
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482
9H-fluoren-9-ylmethyl N-[3-(4-acetylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834099
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
CID 171887008
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-hydroxybenzoate
CID 171887245
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 171887670
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886928
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate?
The IUPAC name of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate (CID 171887579) is tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate?
The InChIKey is GWTYHNJIQFLPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-30(2,3)37-28(34)20-14-12-19(13-15-20)27(33)26(32)16-17-31-29(35)36-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-27,32-33H,16-18H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate?
tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate has a molecular weight of 503.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzoate is sourced from PubChem (CID 171887579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).