(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate

C9H14N2O3 — CID 174886318

IUPAC(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(O)CN
InChIInChI=1S/C9H14N2O3/c1-11-4-2-3-8(11)9(13)14-6-7(12)5-10/h2-4,7,12H,5-6,10H2,1H3
InChIKeyLHYIELRMEWDYQJ-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.50
Rot. Bonds4

About (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate

(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate (PubChem CID 174886318) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate
PubChem CID174886318
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(O)CN
InChIInChI=1S/C9H14N2O3/c1-11-4-2-3-8(11)9(13)14-6-7(12)5-10/h2-4,7,12H,5-6,10H2,1H3
InChIKeyLHYIELRMEWDYQJ-UHFFFAOYSA-N
XLogP-0.50
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate?
The IUPAC name of (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate (CID 174886318) is (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate?
The canonical SMILES for (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(O)CN.
What is the InChIKey of (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate?
The InChIKey is LHYIELRMEWDYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-11-4-2-3-8(11)9(13)14-6-7(12)5-10/h2-4,7,12H,5-6,10H2,1H3.
What are the key properties of (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate?
(3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-hydroxypropyl) 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 174886318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).