propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate

C14H24N2O2 — CID 66402993

IUPACpropan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cccc1CNC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-11(2)18-13(17)10-16-8-6-7-12(16)9-15-14(3,4)5/h6-8,11,15H,9-10H2,1-5H3
InChIKeyKWQMCOJCUUXRPH-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.33
Rot. Bonds5

About propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate

propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate (PubChem CID 66402993) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate
PubChem CID66402993
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namepropan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cccc1CNC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-11(2)18-13(17)10-16-8-6-7-12(16)9-15-14(3,4)5/h6-8,11,15H,9-10H2,1-5H3
InChIKeyKWQMCOJCUUXRPH-UHFFFAOYSA-N
XLogP2.33
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate (CID 66402993) is propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate is CC(C)OC(=O)Cn1cccc1CNC(C)(C)C.
What is the InChIKey of propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate?
The InChIKey is KWQMCOJCUUXRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-11(2)18-13(17)10-16-8-6-7-12(16)9-15-14(3,4)5/h6-8,11,15H,9-10H2,1-5H3.
What are the key properties of propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate?
propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate has a molecular weight of 252.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 66402993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).