3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid

C10H14N2O3 — CID 115248431

IUPAC3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc[nH]2)COC1
InChIInChI=1S/C10H14N2O3/c13-9(14)10(6-15-7-10)5-11-4-8-2-1-3-12-8/h1-3,11-12H,4-7H2,(H,13,14)
InChIKeySLGBEAVHMRVFQY-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.21
Rot. Bonds5

About 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid

3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 115248431) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid
PubChem CID115248431
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNCc2ccc[nH]2)COC1
InChIInChI=1S/C10H14N2O3/c13-9(14)10(6-15-7-10)5-11-4-8-2-1-3-12-8/h1-3,11-12H,4-7H2,(H,13,14)
InChIKeySLGBEAVHMRVFQY-UHFFFAOYSA-N
XLogP0.21
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1H-indol-3-ylmethylamino)methyl]oxetane-3-carboxylic acid
CID 115248430
3-[(1H-pyrrol-2-ylmethylamino)methyl]oxolan-3-ol
CID 103578728
3-[[(4-bromophenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248411
3-[[(4-propylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248420
1-(1H-pyrrol-2-ylmethyl)cyclopropane-1-carboxylic acid
CID 116928765
1-(hydroxymethyl)-N-(1H-pyrrol-2-ylmethyl)cyclobutane-1-carboxamide
CID 115184067
3-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248425
3-(hydroxymethyl)-N-methyl-N-(1H-pyrrol-2-ylmethyl)oxetane-3-carboxamide
CID 115185388
3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
CID 115185011
N,N'-bis(1H-pyrrol-2-ylmethyl)oxamide
CID 126500406
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
1-[(1H-pyrrol-2-ylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246382

Frequently Asked Questions

What is the IUPAC name of 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid (CID 115248431) is 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid is O=C(O)C1(CNCc2ccc[nH]2)COC1.
What is the InChIKey of 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is SLGBEAVHMRVFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-9(14)10(6-15-7-10)5-11-4-8-2-1-3-12-8/h1-3,11-12H,4-7H2,(H,13,14).
What are the key properties of 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid?
3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1H-pyrrol-2-ylmethylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).