4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid

C13H15FN2O3 — CID 43200253

IUPAC4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid
SMILESNC(=O)C1CCCN(c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H15FN2O3/c14-10-6-8(13(18)19)3-4-11(10)16-5-1-2-9(7-16)12(15)17/h3-4,6,9H,1-2,5,7H2,(H2,15,17)(H,18,19)
InChIKeyBZSRMJDMRYOXRJ-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.23
Rot. Bonds3

About 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid

4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid (PubChem CID 43200253) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid
PubChem CID43200253
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid
SMILESNC(=O)C1CCCN(c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H15FN2O3/c14-10-6-8(13(18)19)3-4-11(10)16-5-1-2-9(7-16)12(15)17/h3-4,6,9H,1-2,5,7H2,(H2,15,17)(H,18,19)
InChIKeyBZSRMJDMRYOXRJ-UHFFFAOYSA-N
XLogP1.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid (CID 43200253) is 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid is NC(=O)C1CCCN(c2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid?
The InChIKey is BZSRMJDMRYOXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-10-6-8(13(18)19)3-4-11(10)16-5-1-2-9(7-16)12(15)17/h3-4,6,9H,1-2,5,7H2,(H2,15,17)(H,18,19).
What are the key properties of 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid?
4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylpiperidin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 43200253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).