2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid

C12H17N3O4 — CID 114134247

IUPAC2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid
SMILESCCN(C)C(=O)CNC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-14(2)10(16)7-13-12(19)9-5-4-6-15(9)8-11(17)18/h4-6H,3,7-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyNPWHSAGLRCCVSP-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.22
Rot. Bonds6

About 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 114134247) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID114134247
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid
SMILESCCN(C)C(=O)CNC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-14(2)10(16)7-13-12(19)9-5-4-6-15(9)8-11(17)18/h4-6H,3,7-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyNPWHSAGLRCCVSP-UHFFFAOYSA-N
XLogP-0.22
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid (CID 114134247) is 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid is CCN(C)C(=O)CNC(=O)c1cccn1CC(=O)O.
What is the InChIKey of 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is NPWHSAGLRCCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-14(2)10(16)7-13-12(19)9-5-4-6-15(9)8-11(17)18/h4-6H,3,7-8H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 267.28 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 114134247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).