methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate

C16H27N3O4 — CID 97019401

IUPACmethyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H27N3O4/c1-12(11-14(20)23-3)15(21)19-6-4-5-13(19)16(22)18-9-7-17(2)8-10-18/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeySXFZHDOIFXNSGM-QWHCGFSZSA-N
MW325.41 g/mol
LogP-0.05
Rot. Bonds4

About methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate

methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 97019401) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID97019401
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Namemethyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1
InChIInChI=1S/C16H27N3O4/c1-12(11-14(20)23-3)15(21)19-6-4-5-13(19)16(22)18-9-7-17(2)8-10-18/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeySXFZHDOIFXNSGM-QWHCGFSZSA-N
XLogP-0.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
CID 159767794
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
3-amino-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 62670176
methyl 3-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]butanoate
CID 61176470
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
2-methyl-1-[(2R)-2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane-6-carbonyl]piperidin-1-yl]propan-1-one
CID 97259917
2-methyl-1-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 61174938
methyl 3-(1-methylazepan-4-yl)butanoate
CID 175612664
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 60530288
(4-methylpiperazin-1-yl)-(1-propylpyrrolidin-2-yl)methanone
CID 129151320
(4-methylpiperazin-1-yl)-[1-[1-(2-methylpropyl)pyrazole-4-carbonyl]pyrrolidin-2-yl]methanone
CID 86786556
(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
CID 174794820

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate (CID 97019401) is methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)C[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N1CCN(C)CC1.
What is the InChIKey of methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is SXFZHDOIFXNSGM-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-12(11-14(20)23-3)15(21)19-6-4-5-13(19)16(22)18-9-7-17(2)8-10-18/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 325.41 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 97019401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).