(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate

C16H23N3O2 — CID 106713730

IUPAC(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESCC(C)(C#N)CCCCOC(=O)c1cc(N)cn1C1CC1
InChIInChI=1S/C16H23N3O2/c1-16(2,11-17)7-3-4-8-21-15(20)14-9-12(18)10-19(14)13-5-6-13/h9-10,13H,3-8,18H2,1-2H3
InChIKeyHSDGYCTXFQEFIW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.28
Rot. Bonds7

About (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate

(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 106713730) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID106713730
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESCC(C)(C#N)CCCCOC(=O)c1cc(N)cn1C1CC1
InChIInChI=1S/C16H23N3O2/c1-16(2,11-17)7-3-4-8-21-15(20)14-9-12(18)10-19(14)13-5-6-13/h9-10,13H,3-8,18H2,1-2H3
InChIKeyHSDGYCTXFQEFIW-UHFFFAOYSA-N
XLogP3.28
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate with MolForge

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Related Compounds

3-methoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61309416
3-ethoxypropyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 65180401
2-hydroxyethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314738
3-(dimethylamino)propyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 114526441
(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 65252842
ethoxymethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 65366812
(3-cyanophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314737
2-methylbutyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 62104592
4-amino-1-cyclopropyl-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylpyrrole-2-carboxamide
CID 113475372
2-phenylsulfanylethyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 79228438
(5-methyloxolan-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 103137013
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706

Frequently Asked Questions

What is the IUPAC name of (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 106713730) is (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate is CC(C)(C#N)CCCCOC(=O)c1cc(N)cn1C1CC1.
What is the InChIKey of (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is HSDGYCTXFQEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,11-17)7-3-4-8-21-15(20)14-9-12(18)10-19(14)13-5-6-13/h9-10,13H,3-8,18H2,1-2H3.
What are the key properties of (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate?
(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 106713730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).