3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid

C13H25FN2O2 — CID 135341840

IUPAC3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC(F)(CCCN)C1
InChIInChI=1S/C13H25FN2O2/c1-12(2,3)10-7-13(14,5-4-6-15)9-16(8-10)11(17)18/h10H,4-9,15H2,1-3H3,(H,17,18)
InChIKeyIXJHEFSWYHIBHH-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.48
Rot. Bonds3

About 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid

3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid (PubChem CID 135341840) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid
PubChem CID135341840
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC(F)(CCCN)C1
InChIInChI=1S/C13H25FN2O2/c1-12(2,3)10-7-13(14,5-4-6-15)9-16(8-10)11(17)18/h10H,4-9,15H2,1-3H3,(H,17,18)
InChIKeyIXJHEFSWYHIBHH-UHFFFAOYSA-N
XLogP2.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2,2-dimethylpropyl]carbamic acid
CID 69297543
1-(1-Fluorobutyl)-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 69400731
4-Amino-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 117876721
3-(3-Aminopropyl)-3-fluoropiperidine-1-carboxylic acid
CID 126721255
(3S,4S)-4-amino-4-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 129050281
3-(3-Aminopropyl)-4,4-difluoropiperidine-1-carboxylic acid
CID 131988914
(3S)-3-(3-aminopropyl)-3-fluoropiperidine-1-carboxylic acid
CID 150512700
(3R,5R)-3-amino-2-tert-butyl-5-fluoropiperidine-1-carboxylic acid
CID 156905249
(3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 166745926
(3S,4S)-3-amino-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid
CID 169755494
4-(Aminomethyl)-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid
CID 172812029
(3R,5R)-3-(1-amino-2-methylpropan-2-yl)-5-fluoropiperidine-1-carboxylic acid
CID 175147043

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid (CID 135341840) is 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CC(F)(CCCN)C1.
What is the InChIKey of 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is IXJHEFSWYHIBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-12(2,3)10-7-13(14,5-4-6-15)9-16(8-10)11(17)18/h10H,4-9,15H2,1-3H3,(H,17,18).
What are the key properties of 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-tert-butyl-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 135341840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).