tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate

C15H21ClFNO4 — CID 171884407

IUPACtert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C15H21ClFNO4/c1-15(2,3)22-14(21)18-8-7-11(19)13(20)12-9(16)5-4-6-10(12)17/h4-6,11,13,19-20H,7-8H2,1-3H3,(H,18,21)
InChIKeyQSPCOJKQBCQSJB-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884407) has the molecular formula C15H21ClFNO4 and a molecular weight of 333.79 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884407
Molecular FormulaC15H21ClFNO4
Molecular Weight333.79 g/mol
Exact Mass333.11
IUPAC Nametert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C15H21ClFNO4/c1-15(2,3)22-14(21)18-8-7-11(19)13(20)12-9(16)5-4-6-10(12)17/h4-6,11,13,19-20H,7-8H2,1-3H3,(H,18,21)
InChIKeyQSPCOJKQBCQSJB-UHFFFAOYSA-N
XLogP2.79
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886199
tert-butyl N-[4-(3,4-dichloro-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884666
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171884407) is tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is QSPCOJKQBCQSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO4/c1-15(2,3)22-14(21)18-8-7-11(19)13(20)12-9(16)5-4-6-10(12)17/h4-6,11,13,19-20H,7-8H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 333.79 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).