methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate

C12H20N2O3 — CID 54956397

IUPACmethyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate
SMILESCCCCOCCn1cc(N)cc1C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-3-4-6-17-7-5-14-9-10(13)8-11(14)12(15)16-2/h8-9H,3-7,13H2,1-2H3
InChIKeyBZQHAVIYQFSOHQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.67
Rot. Bonds7

About methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate

methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate (PubChem CID 54956397) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate
PubChem CID54956397
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate
SMILESCCCCOCCn1cc(N)cc1C(=O)OC
InChIInChI=1S/C12H20N2O3/c1-3-4-6-17-7-5-14-9-10(13)8-11(14)12(15)16-2/h8-9H,3-7,13H2,1-2H3
InChIKeyBZQHAVIYQFSOHQ-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.67
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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Related Compounds

butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
methyl 4-amino-1-(2-propan-2-yloxyethyl)pyrrole-2-carboxylate
CID 61484775
methyl 4-amino-1-[3-(cyclopropylamino)-3-oxopropyl]pyrrole-2-carboxylate
CID 62625958
nonyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 63450638
[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61485932
5-amino-1-[2-(2-butoxyethoxy)ethyl]pyridin-2-one
CID 43260157
methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate
CID 165471790
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61491739
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61314358
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61488139
decyl 4-amino-1-methylpyrrole-2-carboxylate
CID 63450419

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate (CID 54956397) is methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate is CCCCOCCn1cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate?
The InChIKey is BZQHAVIYQFSOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-4-6-17-7-5-14-9-10(13)8-11(14)12(15)16-2/h8-9H,3-7,13H2,1-2H3.
What are the key properties of methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate?
methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 54956397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).