(3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

C15H16ClFN2O2 — CID 103040755

IUPAC(3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)n1cc(N)cc1C(=O)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-9(2)19-7-11(18)6-14(19)15(20)21-8-10-3-4-13(17)12(16)5-10/h3-7,9H,8,18H2,1-2H3
InChIKeyDPLPVPQNUNGXPL-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.80
Rot. Bonds4

About (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate

(3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 103040755) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID103040755
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name(3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)n1cc(N)cc1C(=O)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN2O2/c1-9(2)19-7-11(18)6-14(19)15(20)21-8-10-3-4-13(17)12(16)5-10/h3-7,9H,8,18H2,1-2H3
InChIKeyDPLPVPQNUNGXPL-UHFFFAOYSA-N
XLogP3.80
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate (CID 103040755) is (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is CC(C)n1cc(N)cc1C(=O)OCc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is DPLPVPQNUNGXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-9(2)19-7-11(18)6-14(19)15(20)21-8-10-3-4-13(17)12(16)5-10/h3-7,9H,8,18H2,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
(3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 103040755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).