butyl 4-amino-1-propylpyrrole-2-carboxylate

C12H20N2O2 — CID 61310196

IUPACbutyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCCOC(=O)c1cc(N)cn1CCC
InChIInChI=1S/C12H20N2O2/c1-3-5-7-16-12(15)11-8-10(13)9-14(11)6-4-2/h8-9H,3-7,13H2,1-2H3
InChIKeyIPKQHJGAXJTIPR-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.44
Rot. Bonds6

About butyl 4-amino-1-propylpyrrole-2-carboxylate

butyl 4-amino-1-propylpyrrole-2-carboxylate (PubChem CID 61310196) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is butyl 4-amino-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-amino-1-propylpyrrole-2-carboxylate
PubChem CID61310196
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namebutyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCCOC(=O)c1cc(N)cn1CCC
InChIInChI=1S/C12H20N2O2/c1-3-5-7-16-12(15)11-8-10(13)9-14(11)6-4-2/h8-9H,3-7,13H2,1-2H3
InChIKeyIPKQHJGAXJTIPR-UHFFFAOYSA-N
XLogP2.44
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 63450638
3-imidazol-1-ylpropyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61492877
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate
CID 54956397
2-tert-butylsulfonylethyl 4-amino-1-propylpyrrole-2-carboxylate
CID 106728792
[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61485932
decyl 4-amino-1-methylpyrrole-2-carboxylate
CID 63450419
6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107706189
(3-amino-2-methyl-3-oxopropyl) 4-amino-1-propylpyrrole-2-carboxylate
CID 61315296
4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61310258
(4-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315483
(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315860

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-1-propylpyrrole-2-carboxylate?
The IUPAC name of butyl 4-amino-1-propylpyrrole-2-carboxylate (CID 61310196) is butyl 4-amino-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for butyl 4-amino-1-propylpyrrole-2-carboxylate?
The canonical SMILES for butyl 4-amino-1-propylpyrrole-2-carboxylate is CCCCOC(=O)c1cc(N)cn1CCC.
What is the InChIKey of butyl 4-amino-1-propylpyrrole-2-carboxylate?
The InChIKey is IPKQHJGAXJTIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-5-7-16-12(15)11-8-10(13)9-14(11)6-4-2/h8-9H,3-7,13H2,1-2H3.
What are the key properties of butyl 4-amino-1-propylpyrrole-2-carboxylate?
butyl 4-amino-1-propylpyrrole-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 61310196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).