tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate

C15H21ClFNO2 — CID 146308139

IUPACtert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate
SMILESCC(C)(C)OC(=O)CC(C)(CN)c1c(F)cccc1Cl
InChIInChI=1S/C15H21ClFNO2/c1-14(2,3)20-12(19)8-15(4,9-18)13-10(16)6-5-7-11(13)17/h5-7H,8-9,18H2,1-4H3
InChIKeyIHIIHVGHTIRSEB-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate

tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate (PubChem CID 146308139) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate
PubChem CID146308139
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC Nametert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate
SMILESCC(C)(C)OC(=O)CC(C)(CN)c1c(F)cccc1Cl
InChIInChI=1S/C15H21ClFNO2/c1-14(2,3)20-12(19)8-15(4,9-18)13-10(16)6-5-7-11(13)17/h5-7H,8-9,18H2,1-4H3
InChIKeyIHIIHVGHTIRSEB-UHFFFAOYSA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(2-chloro-6-fluorophenyl)butan-1-ol
CID 82471989
3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one
CID 130512257
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
tert-butyl N-[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023515
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
2-(2-chloro-6-fluorophenyl)-2-propylpentan-1-amine
CID 63515341
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
tert-butyl N-(2-aminoethyl)-N-[(2-chloro-6-fluorophenyl)carbamoyl]carbamate
CID 108896714
tert-butyl 2-(3-chloro-2-iodophenoxy)acetate
CID 16741488
(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
tert-butyl 2-(2-chlorophenyl)sulfinylacetate
CID 154977999
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate?
The IUPAC name of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate (CID 146308139) is tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate?
The canonical SMILES for tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate is CC(C)(C)OC(=O)CC(C)(CN)c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate?
The InChIKey is IHIIHVGHTIRSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-14(2,3)20-12(19)8-15(4,9-18)13-10(16)6-5-7-11(13)17/h5-7H,8-9,18H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate?
tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate has a molecular weight of 301.79 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)-3-methylbutanoate is sourced from PubChem (CID 146308139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).