2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid

C11H14F2N4O3 — CID 166279263

IUPAC2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccn[nH]1)NC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C11H14F2N4O3/c12-11(13)2-4-17(6-11)10(20)15-8(9(18)19)5-7-1-3-14-16-7/h1,3,8H,2,4-6H2,(H,14,16)(H,15,20)(H,18,19)
InChIKeyXQNIRRFVILJECK-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.46
Rot. Bonds4

About 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid

2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid (PubChem CID 166279263) has the molecular formula C11H14F2N4O3 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid
PubChem CID166279263
Molecular FormulaC11H14F2N4O3
Molecular Weight288.25 g/mol
Exact Mass288.10
IUPAC Name2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccn[nH]1)NC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C11H14F2N4O3/c12-11(13)2-4-17(6-11)10(20)15-8(9(18)19)5-7-1-3-14-16-7/h1,3,8H,2,4-6H2,(H,14,16)(H,15,20)(H,18,19)
InChIKeyXQNIRRFVILJECK-UHFFFAOYSA-N
XLogP0.46
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid?
The IUPAC name of 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid (CID 166279263) is 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid is O=C(O)C(Cc1ccn[nH]1)NC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid?
The InChIKey is XQNIRRFVILJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O3/c12-11(13)2-4-17(6-11)10(20)15-8(9(18)19)5-7-1-3-14-16-7/h1,3,8H,2,4-6H2,(H,14,16)(H,15,20)(H,18,19).
What are the key properties of 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid?
2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropyrrolidine-1-carbonyl)amino]-3-(1H-pyrazol-5-yl)propanoic acid is sourced from PubChem (CID 166279263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).