methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate

C16H22N2O5 — CID 94819837

IUPACmethyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC[C@@H]2CCCO2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C16H22N2O5/c1-9-14(16(21)22-3)12(18-15(9)10(2)19)7-13(20)17-8-11-5-4-6-23-11/h11,18H,4-8H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyJQNXVYXUNGTLFV-NSHDSACASA-N
MW322.36 g/mol
LogP1.15
Rot. Bonds6

About methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 94819837) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
PubChem CID94819837
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC[C@@H]2CCCO2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C16H22N2O5/c1-9-14(16(21)22-3)12(18-15(9)10(2)19)7-13(20)17-8-11-5-4-6-23-11/h11,18H,4-8H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyJQNXVYXUNGTLFV-NSHDSACASA-N
XLogP1.15
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94078393
N-(2-methoxyethyl)-N'-(oxolan-2-ylmethyl)propanediamide
CID 108943055
methyl 5-[[(2S)-4-cyclopropylmorpholin-2-yl]methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 95337548
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55615291
2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
2,4,6-trimethyl-1-N,3-N-bis(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 3519038
2-(2-methoxyethylamino)-N-(oxolan-2-ylmethyl)acetamide;hydrochloride
CID 119670121
N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168436
methyl 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
CID 112511188
methyl (2S)-2-methyl-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]butanoate
CID 97019343
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate (CID 94819837) is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)NC[C@@H]2CCCO2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JQNXVYXUNGTLFV-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O5/c1-9-14(16(21)22-3)12(18-15(9)10(2)19)7-13(20)17-8-11-5-4-6-23-11/h11,18H,4-8H2,1-3H3,(H,17,20)/t11-/m0/s1.
What are the key properties of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 94819837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).