(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

C15H14F2N2O2 — CID 114933000

IUPAC(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCc2c(F)cccc2F)n(C2CC2)c1
InChIInChI=1S/C15H14F2N2O2/c16-12-2-1-3-13(17)11(12)8-21-15(20)14-6-9(18)7-19(14)10-4-5-10/h1-3,6-7,10H,4-5,8,18H2
InChIKeyOITAJBZUSXCUAY-UHFFFAOYSA-N
MW292.28 g/mol
LogP3.04
Rot. Bonds4

About (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate

(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (PubChem CID 114933000) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.28 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
PubChem CID114933000
Molecular FormulaC15H14F2N2O2
Molecular Weight292.28 g/mol
Exact Mass292.10
IUPAC Name(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
SMILESNc1cc(C(=O)OCc2c(F)cccc2F)n(C2CC2)c1
InChIInChI=1S/C15H14F2N2O2/c16-12-2-1-3-13(17)11(12)8-21-15(20)14-6-9(18)7-19(14)10-4-5-10/h1-3,6-7,10H,4-5,8,18H2
InChIKeyOITAJBZUSXCUAY-UHFFFAOYSA-N
XLogP3.04
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-amino-4-cyano-1-phenyl-1H-pyrrole-2-carboxylate
CID 667745
Ethyl 4-[(benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylate
CID 44568498
(4-Fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
CID 4791796
methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate hydrochloride
CID 2794656
2-Phenylethyl 4-[[4-(methoxycarbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 44249788
Methyl 4-amino-1-methyl-1H-pyrrole-2-carboxylate
CID 2794657
5-(p-Fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 12640162
Methyl 4-(4-aminophenyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 58326676
Ethyl 4-acetamido-1-methylpyrrole-2-carboxylate
CID 332143
Methyl 4-benzyl-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449697
Methyl 1-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449702
Carboetomidate
CID 46186827

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The IUPAC name of (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate (CID 114933000) is (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The canonical SMILES for (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is Nc1cc(C(=O)OCc2c(F)cccc2F)n(C2CC2)c1.
What is the InChIKey of (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
The InChIKey is OITAJBZUSXCUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c16-12-2-1-3-13(17)11(12)8-21-15(20)14-6-9(18)7-19(14)10-4-5-10/h1-3,6-7,10H,4-5,8,18H2.
What are the key properties of (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate?
(2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate has a molecular weight of 292.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate is sourced from PubChem (CID 114933000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).