4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid

C12H16FN3O3 — CID 91345504

IUPAC4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1(F)CCN(C(=O)O)CC1)c1cc[nH]c1
InChIInChI=1S/C12H16FN3O3/c13-12(2-5-16(6-3-12)11(18)19)8-15-10(17)9-1-4-14-7-9/h1,4,7,14H,2-3,5-6,8H2,(H,15,17)(H,18,19)
InChIKeyIVPCORYHVHMPEL-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.23
Rot. Bonds3

About 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid

4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid (PubChem CID 91345504) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
PubChem CID91345504
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1(F)CCN(C(=O)O)CC1)c1cc[nH]c1
InChIInChI=1S/C12H16FN3O3/c13-12(2-5-16(6-3-12)11(18)19)8-15-10(17)9-1-4-14-7-9/h1,4,7,14H,2-3,5-6,8H2,(H,15,17)(H,18,19)
InChIKeyIVPCORYHVHMPEL-UHFFFAOYSA-N
XLogP1.23
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid (CID 91345504) is 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid is O=C(NCC1(F)CCN(C(=O)O)CC1)c1cc[nH]c1.
What is the InChIKey of 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
The InChIKey is IVPCORYHVHMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-12(2-5-16(6-3-12)11(18)19)8-15-10(17)9-1-4-14-7-9/h1,4,7,14H,2-3,5-6,8H2,(H,15,17)(H,18,19).
What are the key properties of 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91345504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).