methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate

C13H17ClF2N2O3 — CID 142392448

IUPACmethyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(C(F)(F)C(=O)NC(C)(C)C)cn1C
InChIInChI=1S/C13H17ClF2N2O3/c1-12(2,3)17-11(20)13(15,16)7-6-18(4)9(8(7)14)10(19)21-5/h6H,1-5H3,(H,17,20)
InChIKeySJIRNOXSKGQRMA-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.47
Rot. Bonds3

About methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate

methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate (PubChem CID 142392448) has the molecular formula C13H17ClF2N2O3 and a molecular weight of 322.74 g/mol. Its IUPAC name is methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate
PubChem CID142392448
Molecular FormulaC13H17ClF2N2O3
Molecular Weight322.74 g/mol
Exact Mass322.09
IUPAC Namemethyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(C(F)(F)C(=O)NC(C)(C)C)cn1C
InChIInChI=1S/C13H17ClF2N2O3/c1-12(2,3)17-11(20)13(15,16)7-6-18(4)9(8(7)14)10(19)21-5/h6H,1-5H3,(H,17,20)
InChIKeySJIRNOXSKGQRMA-UHFFFAOYSA-N
XLogP2.47
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate (CID 142392448) is methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate is COC(=O)c1c(Cl)c(C(F)(F)C(=O)NC(C)(C)C)cn1C.
What is the InChIKey of methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate?
The InChIKey is SJIRNOXSKGQRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O3/c1-12(2,3)17-11(20)13(15,16)7-6-18(4)9(8(7)14)10(19)21-5/h6H,1-5H3,(H,17,20).
What are the key properties of methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate?
methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-3-chloro-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 142392448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).