[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C13H20N2O3 — CID 2647715

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C13H20N2O3/c1-9(2)10(3)14-12(16)8-18-13(17)11-6-5-7-15(11)4/h5-7,9-10H,8H2,1-4H3,(H,14,16)/t10-/m0/s1
InChIKeyPHLKMJWCWMUHHI-JTQLQIEISA-N
MW252.31 g/mol
LogP1.34
Rot. Bonds5

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2647715) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2647715
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C13H20N2O3/c1-9(2)10(3)14-12(16)8-18-13(17)11-6-5-7-15(11)4/h5-7,9-10H,8H2,1-4H3,(H,14,16)/t10-/m0/s1
InChIKeyPHLKMJWCWMUHHI-JTQLQIEISA-N
XLogP1.34
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284631
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284674
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7228986
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035923
2-O-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 6-O-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 7473115
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554474
[2-(cyclohexylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3977392
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3568581

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 2647715) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CC(C)[C@H](C)NC(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is PHLKMJWCWMUHHI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)10(3)14-12(16)8-18-13(17)11-6-5-7-15(11)4/h5-7,9-10H,8H2,1-4H3,(H,14,16)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2647715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).