(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate

C12H17N3O2 — CID 65252842

IUPAC(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCCC(C)(C)C#N
InChIInChI=1S/C12H17N3O2/c1-12(2,8-13)4-5-17-11(16)10-6-9(14)7-15(10)3/h6-7H,4-5,14H2,1-3H3
InChIKeyGOIMDDSKBORFHQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds4

About (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate

(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 65252842) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID65252842
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCCC(C)(C)C#N
InChIInChI=1S/C12H17N3O2/c1-12(2,8-13)4-5-17-11(16)10-6-9(14)7-15(10)3/h6-7H,4-5,14H2,1-3H3
InChIKeyGOIMDDSKBORFHQ-UHFFFAOYSA-N
XLogP1.70
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxy-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 103036381
(5-cyano-5-methylhexyl) 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 106713730
decyl 4-amino-1-methylpyrrole-2-carboxylate
CID 63450419
tert-butyl 4-amino-1-methylpyrrole-2-carboxylate
CID 45089376
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
2-(diethylamino)ethyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61322678
methoxymethyl 4-amino-1-methylpyrrole-2-carboxylate
CID 65364857
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 79620796
2-hydroxypropyl 4-amino-1-methylpyrrole-2-carboxylate
CID 65279686
(3-cyano-3-methylbutyl) 5-amino-2,4-difluorobenzoate
CID 65252479
3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate
CID 62936461
(2-ethoxy-2-oxoethyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61322501

Frequently Asked Questions

What is the IUPAC name of (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate (CID 65252842) is (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate is Cn1cc(N)cc1C(=O)OCCC(C)(C)C#N.
What is the InChIKey of (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is GOIMDDSKBORFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,8-13)4-5-17-11(16)10-6-9(14)7-15(10)3/h6-7H,4-5,14H2,1-3H3.
What are the key properties of (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate?
(3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-methylbutyl) 4-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 65252842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).