1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate

C13H18ClFN2O2 — CID 146368562

IUPAC1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate
SMILESCCCC(F)OC(=O)C(C)(CN)c1ncccc1Cl
InChIInChI=1S/C13H18ClFN2O2/c1-3-5-10(15)19-12(18)13(2,8-16)11-9(14)6-4-7-17-11/h4,6-7,10H,3,5,8,16H2,1-2H3
InChIKeySQMXRCVPBBNCTQ-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.59
Rot. Bonds6

About 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate

1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate (PubChem CID 146368562) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate.

Molecular Properties

Compound Name1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate
PubChem CID146368562
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate
SMILESCCCC(F)OC(=O)C(C)(CN)c1ncccc1Cl
InChIInChI=1S/C13H18ClFN2O2/c1-3-5-10(15)19-12(18)13(2,8-16)11-9(14)6-4-7-17-11/h4,6-7,10H,3,5,8,16H2,1-2H3
InChIKeySQMXRCVPBBNCTQ-UHFFFAOYSA-N
XLogP2.59
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate
CID 146368493
1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368436
1-fluorobutyl 4-amino-3-pyridin-2-ylbutanoate
CID 146368456
3-chloro-N-(3,3-difluoropropyl)pyridin-2-amine
CID 130735662
ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate
CID 62046154
1-[(3-chloro-2-pyridinyl)amino]pentan-3-ol
CID 115702068
1-(3-chloro-2-pyridinyl)pentan-2-ol
CID 63201642
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
1-(3-chloro-2-pyridinyl)butylhydrazine
CID 103445669
3-butan-2-yloxy-2-(3-chloro-2-pyridinyl)-3-oxopropanoic acid
CID 118693103
2-(aminomethyl)-N-(3-chloro-2-pyridinyl)-4,4-dimethylpentanamide
CID 107472859
N-(3-chloro-2-pyridinyl)-2-ethylhexanamide
CID 103943579

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate?
The IUPAC name of 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate (CID 146368562) is 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate.
What is the SMILES notation for 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate?
The canonical SMILES for 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate is CCCC(F)OC(=O)C(C)(CN)c1ncccc1Cl.
What is the InChIKey of 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate?
The InChIKey is SQMXRCVPBBNCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-3-5-10(15)19-12(18)13(2,8-16)11-9(14)6-4-7-17-11/h4,6-7,10H,3,5,8,16H2,1-2H3.
What are the key properties of 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate?
1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate has a molecular weight of 288.75 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 3-amino-2-(3-chloro-2-pyridinyl)-2-methylpropanoate is sourced from PubChem (CID 146368562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).