3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

C12H18N2O3 — CID 61309416

IUPAC3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESCOCCCOC(=O)c1cc(N)cn1C1CC1
InChIInChI=1S/C12H18N2O3/c1-16-5-2-6-17-12(15)11-7-9(13)8-14(11)10-3-4-10/h7-8,10H,2-6,13H2,1H3
InChIKeyYMCLOTSVRZSVDJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.60
Rot. Bonds6

About 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 61309416) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID61309416
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESCOCCCOC(=O)c1cc(N)cn1C1CC1
InChIInChI=1S/C12H18N2O3/c1-16-5-2-6-17-12(15)11-7-9(13)8-14(11)10-3-4-10/h7-8,10H,2-6,13H2,1H3
InChIKeyYMCLOTSVRZSVDJ-UHFFFAOYSA-N
XLogP1.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 61309416) is 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is COCCCOC(=O)c1cc(N)cn1C1CC1.
What is the InChIKey of 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is YMCLOTSVRZSVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-16-5-2-6-17-12(15)11-7-9(13)8-14(11)10-3-4-10/h7-8,10H,2-6,13H2,1H3.
What are the key properties of 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 61309416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).