methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate

C17H24N2O3 — CID 95315542

IUPACmethyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCN1CCC[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H24N2O3/c1-13-5-7-14(8-6-13)15-4-3-10-19(15)11-9-16(20)18-12-17(21)22-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyQEWXNMQXNXZODQ-HNNXBMFYSA-N
MW304.39 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate

methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate (PubChem CID 95315542) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate
PubChem CID95315542
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCN1CCC[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H24N2O3/c1-13-5-7-14(8-6-13)15-4-3-10-19(15)11-9-16(20)18-12-17(21)22-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyQEWXNMQXNXZODQ-HNNXBMFYSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate?
The IUPAC name of methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate (CID 95315542) is methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate.
What is the SMILES notation for methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate?
The canonical SMILES for methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate is COC(=O)CNC(=O)CCN1CCC[C@H]1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate?
The InChIKey is QEWXNMQXNXZODQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13-5-7-14(8-6-13)15-4-3-10-19(15)11-9-16(20)18-12-17(21)22-2/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate?
methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate has a molecular weight of 304.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate is sourced from PubChem (CID 95315542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).