2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid

C16H30FN3O2 — CID 86644807

IUPAC2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCN(CCF)CC2)CCN1C(=O)O
InChIInChI=1S/C16H30FN3O2/c1-16(2,3)14-12-13(4-6-20(14)15(21)22)19-10-8-18(7-5-17)9-11-19/h13-14H,4-12H2,1-3H3,(H,21,22)
InChIKeyNAAFXOVYXOTQGW-UHFFFAOYSA-N
MW315.43 g/mol
LogP2.13
Rot. Bonds3

About 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid (PubChem CID 86644807) has the molecular formula C16H30FN3O2 and a molecular weight of 315.43 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid
PubChem CID86644807
Molecular FormulaC16H30FN3O2
Molecular Weight315.43 g/mol
Exact Mass315.23
IUPAC Name2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(N2CCN(CCF)CC2)CCN1C(=O)O
InChIInChI=1S/C16H30FN3O2/c1-16(2,3)14-12-13(4-6-20(14)15(21)22)19-10-8-18(7-5-17)9-11-19/h13-14H,4-12H2,1-3H3,(H,21,22)
InChIKeyNAAFXOVYXOTQGW-UHFFFAOYSA-N
XLogP2.13
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dimethylethyl4-[4-(2-fluoroethyl)-1-piperazinyl]-1-piperidinecarboxylate
CID 86644806
2-Tert-butyl-4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid
CID 87686889
(3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 121333753
(3R,5R)-3-amino-2-tert-butyl-5-fluoropiperidine-1-carboxylic acid
CID 156905249
4-(2-Tert-butyl-4-fluoropiperidin-1-yl)piperidine-1-carboxylic acid
CID 161292228
(3S,4S)-3-amino-2-tert-butyl-4-fluoropiperidine-1-carboxylic acid
CID 169755494
4-(5-Azaspiro[2.5]octan-5-yl)-3-fluoropiperidine-1-carboxylic acid
CID 172761468
2-Tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 175025963
2-Tert-butyl-5-fluoropiperidine-1-carboxylic acid
CID 175165053
(3R)-2-tert-butyl-3-(dimethylamino)piperidine-1-carboxylic acid
CID 66936033
4-(1,2,2,6,6-Pentamethylpiperidin-4-yl)piperazine-1-carboxylic acid
CID 67216941
2-Tert-butyl-4-(piperidin-1-ylmethyl)piperidine-1-carboxylic acid
CID 67537691

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid (CID 86644807) is 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(N2CCN(CCF)CC2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is NAAFXOVYXOTQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30FN3O2/c1-16(2,3)14-12-13(4-6-20(14)15(21)22)19-10-8-18(7-5-17)9-11-19/h13-14H,4-12H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 315.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(2-fluoroethyl)piperazin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 86644807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).