methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate

C14H15ClN2O4 — CID 153333842

IUPACmethyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(C(=O)C(=O)NC23CC(C2)C3)cn1C
InChIInChI=1S/C14H15ClN2O4/c1-17-6-8(9(15)10(17)13(20)21-2)11(18)12(19)16-14-3-7(4-14)5-14/h6-7H,3-5H2,1-2H3,(H,16,19)
InChIKeyYHMOGSPVDNZMNS-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.32
Rot. Bonds4

About methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate

methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate (PubChem CID 153333842) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate
PubChem CID153333842
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(Cl)c(C(=O)C(=O)NC23CC(C2)C3)cn1C
InChIInChI=1S/C14H15ClN2O4/c1-17-6-8(9(15)10(17)13(20)21-2)11(18)12(19)16-14-3-7(4-14)5-14/h6-7H,3-5H2,1-2H3,(H,16,19)
InChIKeyYHMOGSPVDNZMNS-UHFFFAOYSA-N
XLogP1.32
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate (CID 153333842) is methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate is COC(=O)c1c(Cl)c(C(=O)C(=O)NC23CC(C2)C3)cn1C.
What is the InChIKey of methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate?
The InChIKey is YHMOGSPVDNZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-17-6-8(9(15)10(17)13(20)21-2)11(18)12(19)16-14-3-7(4-14)5-14/h6-7H,3-5H2,1-2H3,(H,16,19).
What are the key properties of methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate?
methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate has a molecular weight of 310.74 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-3-chloro-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 153333842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).