(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate

C13H12ClFN2O2 — CID 114857719

IUPAC(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCc1ccc(Cl)cc1F
InChIInChI=1S/C13H12ClFN2O2/c1-17-6-10(16)5-12(17)13(18)19-7-8-2-3-9(14)4-11(8)15/h2-6H,7,16H2,1H3
InChIKeyYGKXRAQOEFXGPO-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.76
Rot. Bonds3

About (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate

(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 114857719) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID114857719
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OCc1ccc(Cl)cc1F
InChIInChI=1S/C13H12ClFN2O2/c1-17-6-10(16)5-12(17)13(18)19-7-8-2-3-9(14)4-11(8)15/h2-6H,7,16H2,1H3
InChIKeyYGKXRAQOEFXGPO-UHFFFAOYSA-N
XLogP2.76
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 114857740
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61315867
methoxymethyl 4-amino-1-methylpyrrole-2-carboxylate
CID 65364857
(2-chloro-3-fluorophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 115984103
(2-chloro-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 102619606
methyl 4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carboxylate
CID 58357323
(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61323041
(3,4-dimethoxyphenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61322696
(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 55307502
2-hydroxypropyl 4-amino-1-methylpyrrole-2-carboxylate
CID 65279686

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate (CID 114857719) is (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate is Cn1cc(N)cc1C(=O)OCc1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is YGKXRAQOEFXGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-17-6-10(16)5-12(17)13(18)19-7-8-2-3-9(14)4-11(8)15/h2-6H,7,16H2,1H3.
What are the key properties of (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate?
(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 114857719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).