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

C12H17N3O3 — CID 90720144

IUPAC4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)CC1)c1cc[nH]c1
InChIInChI=1S/C12H17N3O3/c16-11(10-1-4-13-8-10)14-7-9-2-5-15(6-3-9)12(17)18/h1,4,8-9,13H,2-3,5-7H2,(H,14,16)(H,17,18)
InChIKeyLOMRWXINWBAGMV-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.13
Rot. Bonds3

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

4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid (PubChem CID 90720144) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
PubChem CID90720144
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid
SMILESO=C(NCC1CCN(C(=O)O)CC1)c1cc[nH]c1
InChIInChI=1S/C12H17N3O3/c16-11(10-1-4-13-8-10)14-7-9-2-5-15(6-3-9)12(17)18/h1,4,8-9,13H,2-3,5-7H2,(H,14,16)(H,17,18)
InChIKeyLOMRWXINWBAGMV-UHFFFAOYSA-N
XLogP1.13
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid (CID 90720144) is 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid is O=C(NCC1CCN(C(=O)O)CC1)c1cc[nH]c1.
What is the InChIKey of 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
The InChIKey is LOMRWXINWBAGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-11(10-1-4-13-8-10)14-7-9-2-5-15(6-3-9)12(17)18/h1,4,8-9,13H,2-3,5-7H2,(H,14,16)(H,17,18).
What are the key properties of 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid?
4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-pyrrole-3-carbonylamino)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90720144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).