methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate

C17H19N3O3 — CID 133168503

IUPACmethyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
SMILESCCC(C)n1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H19N3O3/c1-4-11(2)20-13(10-18)9-15(19)16(20)23-14-7-5-12(6-8-14)17(21)22-3/h5-9,11H,4,19H2,1-3H3
InChIKeyRYBVKGNXZRDOJH-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.49
Rot. Bonds5

About methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate

methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate (PubChem CID 133168503) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
PubChem CID133168503
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namemethyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
SMILESCCC(C)n1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H19N3O3/c1-4-11(2)20-13(10-18)9-15(19)16(20)23-14-7-5-12(6-8-14)17(21)22-3/h5-9,11H,4,19H2,1-3H3
InChIKeyRYBVKGNXZRDOJH-UHFFFAOYSA-N
XLogP3.49
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
CID 100775050
methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
CID 100775025
4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772757
4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 133168442
methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 133168473
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-cyanatobenzoate
CID 54315897
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate?
The IUPAC name of methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate (CID 133168503) is methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate?
The canonical SMILES for methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate is CCC(C)n1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate?
The InChIKey is RYBVKGNXZRDOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-11(2)20-13(10-18)9-15(19)16(20)23-14-7-5-12(6-8-14)17(21)22-3/h5-9,11H,4,19H2,1-3H3.
What are the key properties of methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate?
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate has a molecular weight of 313.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate is sourced from PubChem (CID 133168503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).