methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate

C17H22N2O5 — CID 168692932

IUPACmethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(NC(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-12-6-5-7-13(9-12)19-10-11(8-14(19)20)15(21)23-4/h5-7,9,11H,8,10H2,1-4H3,(H,18,22)
InChIKeyYOBSODQWXOPTRH-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.56
Rot. Bonds3

About methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168692932) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168692932
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(NC(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-12-6-5-7-13(9-12)19-10-11(8-14(19)20)15(21)23-4/h5-7,9,11H,8,10H2,1-4H3,(H,18,22)
InChIKeyYOBSODQWXOPTRH-UHFFFAOYSA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659446
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
CID 168695303
N,1-bis(3-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113189064
methyl 1-[3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693233
methyl 5-oxo-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-3-carboxylate
CID 168695288
methyl 1-[3-[3-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)phenoxy]-1,4-dioxonaphthalen-2-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylate
CID 86573970
5-oxo-1-[3-(propanoylamino)phenyl]pyrrolidine-3-carboxylic acid
CID 50874012
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
(3R)-1-(3-acetamidophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92726984

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 168692932) is methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(NC(=O)OC(C)(C)C)c2)C1.
What is the InChIKey of methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YOBSODQWXOPTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)18-12-6-5-7-13(9-12)19-10-11(8-14(19)20)15(21)23-4/h5-7,9,11H,8,10H2,1-4H3,(H,18,22).
What are the key properties of methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168692932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).