(2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate

C14H15FN2O2 — CID 117213812

IUPAC(2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
SMILESCC(C)n1ccc(C(=O)Oc2ccccc2F)c1N
InChIInChI=1S/C14H15FN2O2/c1-9(2)17-8-7-10(13(17)16)14(18)19-12-6-4-3-5-11(12)15/h3-9H,16H2,1-2H3
InChIKeyCWIWBHQBCPHKHC-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.01
Rot. Bonds3

About (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate

(2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 117213812) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID117213812
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name(2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
SMILESCC(C)n1ccc(C(=O)Oc2ccccc2F)c1N
InChIInChI=1S/C14H15FN2O2/c1-9(2)17-8-7-10(13(17)16)14(18)19-12-6-4-3-5-11(12)15/h3-9H,16H2,1-2H3
InChIKeyCWIWBHQBCPHKHC-UHFFFAOYSA-N
XLogP3.01
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
CID 117213848
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
2-amino-N-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 117213756
(2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate
CID 117213621
(2-methylphenyl) 2-amino-1-ethylpyrrole-3-carboxylate
CID 117213805
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
(2-fluorophenyl) 2-methylpentanoate
CID 78777060
(2-fluorophenyl) 2-hydroxy-2-methylpropanoate
CID 117051075
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
(2-fluorophenyl) 2-oxopropanoate
CID 54044054
(2-fluorophenyl) 4-(carbamoylamino)benzoate
CID 47098082

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate (CID 117213812) is (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate is CC(C)n1ccc(C(=O)Oc2ccccc2F)c1N.
What is the InChIKey of (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is CWIWBHQBCPHKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-9(2)17-8-7-10(13(17)16)14(18)19-12-6-4-3-5-11(12)15/h3-9H,16H2,1-2H3.
What are the key properties of (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
(2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 117213812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).