4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate

C13H22N2O2 — CID 61310258

IUPAC4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C13H22N2O2/c1-4-15-9-11(14)8-12(15)13(16)17-7-5-6-10(2)3/h8-10H,4-7,14H2,1-3H3
InChIKeyPEYSRZCHNNBISS-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds6

About 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate

4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate (PubChem CID 61310258) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
PubChem CID61310258
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate
SMILESCCn1cc(N)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C13H22N2O2/c1-4-15-9-11(14)8-12(15)13(16)17-7-5-6-10(2)3/h8-10H,4-7,14H2,1-3H3
InChIKeyPEYSRZCHNNBISS-UHFFFAOYSA-N
XLogP2.68
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
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
6-hydroxyhexyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107706189
2-methylpropyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61309440
4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61310055
4-methylpentyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611769
[3-(methylamino)-3-oxopropyl] 4-amino-1-ethylpyrrole-2-carboxylate
CID 62326291
3-(2,2,2-trifluoroethoxy)propyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61491739
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
2-pyrrolidin-1-ylethyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 107913367
4-amino-1-ethyl-N,N-bis(3-methylbutyl)pyrrole-2-carboxamide
CID 61106069
3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612732

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate?
The IUPAC name of 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate (CID 61310258) is 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate.
What is the SMILES notation for 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate?
The canonical SMILES for 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate is CCn1cc(N)cc1C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate?
The InChIKey is PEYSRZCHNNBISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-15-9-11(14)8-12(15)13(16)17-7-5-6-10(2)3/h8-10H,4-7,14H2,1-3H3.
What are the key properties of 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate?
4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-amino-1-ethylpyrrole-2-carboxylate is sourced from PubChem (CID 61310258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).