tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate

C16H23ClFNO3 — CID 106508715

IUPACtert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
SMILESCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H23ClFNO3/c1-15(2,3)22-14(21)19-9-16(4,10-20)8-11-5-6-13(18)12(17)7-11/h5-7,20H,8-10H2,1-4H3,(H,19,21)
InChIKeyMUZHEGNYBUJQDN-UHFFFAOYSA-N
MW331.82 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate

tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate (PubChem CID 106508715) has the molecular formula C16H23ClFNO3 and a molecular weight of 331.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
PubChem CID106508715
Molecular FormulaC16H23ClFNO3
Molecular Weight331.82 g/mol
Exact Mass331.14
IUPAC Nametert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
SMILESCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H23ClFNO3/c1-15(2,3)22-14(21)19-9-16(4,10-20)8-11-5-6-13(18)12(17)7-11/h5-7,20H,8-10H2,1-4H3,(H,19,21)
InChIKeyMUZHEGNYBUJQDN-UHFFFAOYSA-N
XLogP3.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
CID 106508729
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[3-(4-chloro-2,6-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833329
N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 103041062
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508415
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 103041084
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[2-[(4-chlorophenyl)methylamino]-2,3-dimethylbutyl]carbamate
CID 107252617

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate (CID 106508715) is tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate is CC(CO)(CNC(=O)OC(C)(C)C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate?
The InChIKey is MUZHEGNYBUJQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO3/c1-15(2,3)22-14(21)19-9-16(4,10-20)8-11-5-6-13(18)12(17)7-11/h5-7,20H,8-10H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate?
tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate has a molecular weight of 331.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate is sourced from PubChem (CID 106508715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).