4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid

C16H20FN3O4 — CID 175819039

IUPAC4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCOC1)c1ccc(N2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C16H20FN3O4/c17-13-9-11(15(21)18-12-3-8-24-10-12)1-2-14(13)19-4-6-20(7-5-19)16(22)23/h1-2,9,12H,3-8,10H2,(H,18,21)(H,22,23)/t12-/m1/s1
InChIKeyIYHSFXCNEXOQKI-GFCCVEGCSA-N
MW337.35 g/mol
LogP1.14
Rot. Bonds3

About 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid

4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 175819039) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
PubChem CID175819039
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCOC1)c1ccc(N2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C16H20FN3O4/c17-13-9-11(15(21)18-12-3-8-24-10-12)1-2-14(13)19-4-6-20(7-5-19)16(22)23/h1-2,9,12H,3-8,10H2,(H,18,21)(H,22,23)/t12-/m1/s1
InChIKeyIYHSFXCNEXOQKI-GFCCVEGCSA-N
XLogP1.14
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11501571
CID 11501571
CID 2212314
CID 2212314
CID 46889057
CID 46889057
CID 2961671
CID 2961671
CID 3237182
CID 3237182
CID 17298177
CID 17298177
CID 799445
CID 799445
CID 1108327
CID 1108327
CID 851469
CID 851469
CID 961046
CID 961046
CID 2201382
CID 2201382
CID 2874736
CID 2874736

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid (CID 175819039) is 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid is O=C(N[C@@H]1CCOC1)c1ccc(N2CCN(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is IYHSFXCNEXOQKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FN3O4/c17-13-9-11(15(21)18-12-3-8-24-10-12)1-2-14(13)19-4-6-20(7-5-19)16(22)23/h1-2,9,12H,3-8,10H2,(H,18,21)(H,22,23)/t12-/m1/s1.
What are the key properties of 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid?
4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175819039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).