methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride

C17H24ClN3O5S — CID 120937014

IUPACmethyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccsc1N1CCC(NC(=O)C2(CN)CCOCC2)C1=O.Cl
InChIInChI=1S/C17H23N3O5S.ClH/c1-24-15(22)11-3-9-26-14(11)20-6-2-12(13(20)21)19-16(23)17(10-18)4-7-25-8-5-17;/h3,9,12H,2,4-8,10,18H2,1H3,(H,19,23);1H
InChIKeyYHLRLLWLTYMGNC-UHFFFAOYSA-N
MW417.92 g/mol
LogP0.93
Rot. Bonds5

About methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride

methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride (PubChem CID 120937014) has the molecular formula C17H24ClN3O5S and a molecular weight of 417.92 g/mol. Its IUPAC name is methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
PubChem CID120937014
Molecular FormulaC17H24ClN3O5S
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Namemethyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccsc1N1CCC(NC(=O)C2(CN)CCOCC2)C1=O.Cl
InChIInChI=1S/C17H23N3O5S.ClH/c1-24-15(22)11-3-9-26-14(11)20-6-2-12(13(20)21)19-16(23)17(10-18)4-7-25-8-5-17;/h3,9,12H,2,4-8,10,18H2,1H3,(H,19,23);1H
InChIKeyYHLRLLWLTYMGNC-UHFFFAOYSA-N
XLogP0.93
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride with MolForge

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Related Compounds

4-(aminomethyl)-N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]oxane-4-carboxamide;hydrochloride
CID 120934462
methyl 2-[3-[[2-(methylamino)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818367
methyl 2-[3-(3-aminobutanoylamino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride
CID 119818389
methyl 2-[3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818374
methyl 2-[(3S)-3-[(5-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124619867
methyl 2-[(3S)-3-[(2-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124883948
methyl 2-[3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818378
methyl 2-[(3S)-3-[(3-hydroxyphenyl)methylamino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 95786733
methyl 2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355407
4-(aminomethyl)-N-[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]oxane-4-carboxamide
CID 120935390
methyl 2-[3-[(4-methylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355478
ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate
CID 115439460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride (CID 120937014) is methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride is COC(=O)c1ccsc1N1CCC(NC(=O)C2(CN)CCOCC2)C1=O.Cl.
What is the InChIKey of methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
The InChIKey is YHLRLLWLTYMGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S.ClH/c1-24-15(22)11-3-9-26-14(11)20-6-2-12(13(20)21)19-16(23)17(10-18)4-7-25-8-5-17;/h3,9,12H,2,4-8,10,18H2,1H3,(H,19,23);1H.
What are the key properties of methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride?
methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride has a molecular weight of 417.92 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 120937014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).