6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate

C13H22N2O3 — CID 107706189

IUPAC6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCCCCCCO
InChIInChI=1S/C13H22N2O3/c1-2-15-10-11(14)9-12(15)13(17)18-8-6-4-3-5-7-16/h9-10,16H,2-8,14H2,1H3
InChIKeyHKVDZQWXYKAGBY-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.80
Rot. Bonds8

About 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate

6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate (PubChem CID 107706189) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate
PubChem CID107706189
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCCCCCCO
InChIInChI=1S/C13H22N2O3/c1-2-15-10-11(14)9-12(15)13(17)18-8-6-4-3-5-7-16/h9-10,16H,2-8,14H2,1H3
InChIKeyHKVDZQWXYKAGBY-UHFFFAOYSA-N
XLogP1.80
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61310258
3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61491739
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
[3-(methylamino)-3-oxopropyl] 4-amino-1-ethylpyrrole-2-carboxylate
CID 62326291
2-pyrrolidin-1-ylethyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107913367
2-methylpropyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61309440
decyl 4-amino-1-methylpyrrole-2-carboxylate
CID 63450419
(1-methyltriazol-4-yl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107052153
(4-bromophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61314717
[2-oxo-2-(propylamino)ethyl] 4-amino-1-ethylpyrrole-2-carboxylate
CID 61315096
(2,2-difluoro-2-phenylethyl) 4-amino-1-ethylpyrrole-2-carboxylate
CID 116790275

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate (CID 107706189) is 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate is CCn1cc(N)cc1C(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate?
The InChIKey is HKVDZQWXYKAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-15-10-11(14)9-12(15)13(17)18-8-6-4-3-5-7-16/h9-10,16H,2-8,14H2,1H3.
What are the key properties of 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate?
6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 107706189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).