3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid

C17H25FN4O2 — CID 68632317

IUPAC3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid
SMILESCC1(N2CCC(Nc3cc(F)ccc3N)CC2)CCN(C(=O)O)C1
InChIInChI=1S/C17H25FN4O2/c1-17(6-9-21(11-17)16(23)24)22-7-4-13(5-8-22)20-15-10-12(18)2-3-14(15)19/h2-3,10,13,20H,4-9,11,19H2,1H3,(H,23,24)
InChIKeyKSDKDNLLNLNURY-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.43
Rot. Bonds3

About 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid

3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid (PubChem CID 68632317) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid
PubChem CID68632317
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid
SMILESCC1(N2CCC(Nc3cc(F)ccc3N)CC2)CCN(C(=O)O)C1
InChIInChI=1S/C17H25FN4O2/c1-17(6-9-21(11-17)16(23)24)22-7-4-13(5-8-22)20-15-10-12(18)2-3-14(15)19/h2-3,10,13,20H,4-9,11,19H2,1H3,(H,23,24)
InChIKeyKSDKDNLLNLNURY-UHFFFAOYSA-N
XLogP2.43
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid (CID 68632317) is 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid is CC1(N2CCC(Nc3cc(F)ccc3N)CC2)CCN(C(=O)O)C1.
What is the InChIKey of 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid?
The InChIKey is KSDKDNLLNLNURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-17(6-9-21(11-17)16(23)24)22-7-4-13(5-8-22)20-15-10-12(18)2-3-14(15)19/h2-3,10,13,20H,4-9,11,19H2,1H3,(H,23,24).
What are the key properties of 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid?
3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-5-fluoroanilino)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68632317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).