tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate

C13H17ClFNO2 — CID 16680549

IUPACtert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-13(2,3)18-12(17)16-11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyUJHOQKLWXVNIDO-LLVKDONJSA-N
MW273.73 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate

tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate (PubChem CID 16680549) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
PubChem CID16680549
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Nametert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-13(2,3)18-12(17)16-11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKeyUJHOQKLWXVNIDO-LLVKDONJSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl N-[(3-chlorophenyl)(2-oxocycloheptyl)methyl]carbamate
CID 3696564
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
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tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609
tert-butyl N-[(1S)-3-amino-1-phenylpropyl]carbamate
CID 26188507
ethyl N-[(4-chlorophenyl)-phenylmethyl]carbamate
CID 50917500
tert-butyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 11818593
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)ethyl]carbamate
CID 24688788
tert-butyl N-(2-amino-2-(2-fluorophenyl)ethyl)carbamate
CID 16244616
tert-butyl N-[2-amino-2-(4-fluorophenyl)ethyl]carbamate
CID 16244626
tert-butyl N-(4-amino-4-phenylbutyl)carbamate
CID 16795070
tert-butyl N-((1S)-2-amino-1-phenylethyl)carbamate
CID 24256545

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate (CID 16680549) is tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
The InChIKey is UJHOQKLWXVNIDO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-13(2,3)18-12(17)16-11(8-15)9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate?
tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate has a molecular weight of 273.73 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-chlorophenyl)-2-fluoroethyl]carbamate is sourced from PubChem (CID 16680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).