[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C14H19BrN2O5 — CID 18203794

IUPAC[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCC(C)C(NC(=O)COC(=O)c1cc(Br)c[nH]1)C(=O)OC
InChIInChI=1S/C14H19BrN2O5/c1-4-8(2)12(14(20)21-3)17-11(18)7-22-13(19)10-5-9(15)6-16-10/h5-6,8,12,16H,4,7H2,1-3H3,(H,17,18)
InChIKeyLWMFTVBKVIGVTH-UHFFFAOYSA-N
MW375.22 g/mol
LogP1.64
Rot. Bonds7

About [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18203794) has the molecular formula C14H19BrN2O5 and a molecular weight of 375.22 g/mol. Its IUPAC name is [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18203794
Molecular FormulaC14H19BrN2O5
Molecular Weight375.22 g/mol
Exact Mass374.05
IUPAC Name[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCCC(C)C(NC(=O)COC(=O)c1cc(Br)c[nH]1)C(=O)OC
InChIInChI=1S/C14H19BrN2O5/c1-4-8(2)12(14(20)21-3)17-11(18)7-22-13(19)10-5-9(15)6-16-10/h5-6,8,12,16H,4,7H2,1-3H3,(H,17,18)
InChIKeyLWMFTVBKVIGVTH-UHFFFAOYSA-N
XLogP1.64
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18203794) is [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is CCC(C)C(NC(=O)COC(=O)c1cc(Br)c[nH]1)C(=O)OC.
What is the InChIKey of [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is LWMFTVBKVIGVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O5/c1-4-8(2)12(14(20)21-3)17-11(18)7-22-13(19)10-5-9(15)6-16-10/h5-6,8,12,16H,4,7H2,1-3H3,(H,17,18).
What are the key properties of [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 375.22 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18203794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).