tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate

C12H20N2O2 — CID 174947121

IUPACtert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate
SMILESCc1[nH]cc(NCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C12H20N2O2/c1-8-9(2)13-6-10(8)14-7-11(15)16-12(3,4)5/h6,13-14H,7H2,1-5H3
InChIKeyHDWWOJPGNMYTJS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate

tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate (PubChem CID 174947121) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate
PubChem CID174947121
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate
SMILESCc1[nH]cc(NCC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C12H20N2O2/c1-8-9(2)13-6-10(8)14-7-11(15)16-12(3,4)5/h6,13-14H,7H2,1-5H3
InChIKeyHDWWOJPGNMYTJS-UHFFFAOYSA-N
XLogP2.39
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate (CID 174947121) is tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate is Cc1[nH]cc(NCC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate?
The InChIKey is HDWWOJPGNMYTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8-9(2)13-6-10(8)14-7-11(15)16-12(3,4)5/h6,13-14H,7H2,1-5H3.
What are the key properties of tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate?
tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate is sourced from PubChem (CID 174947121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).