methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate

C12H22N2O4 — CID 112730658

IUPACmethyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOCCCNC(=O)CN1CCC(C(=O)OC)C1
InChIInChI=1S/C12H22N2O4/c1-17-7-3-5-13-11(15)9-14-6-4-10(8-14)12(16)18-2/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyLQYAXTJFQLFNPM-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.37
Rot. Bonds7

About methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate

methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate (PubChem CID 112730658) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
PubChem CID112730658
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
SMILESCOCCCNC(=O)CN1CCC(C(=O)OC)C1
InChIInChI=1S/C12H22N2O4/c1-17-7-3-5-13-11(15)9-14-6-4-10(8-14)12(16)18-2/h10H,3-9H2,1-2H3,(H,13,15)
InChIKeyLQYAXTJFQLFNPM-UHFFFAOYSA-N
XLogP-0.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-aminopyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 115301859
ethyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 54837907
N-(3-methoxypropyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 78787278
2-[3-ethyl-4-(ethylamino)piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 114507484
2-(3-aminopiperidin-1-yl)-N-(3-methoxypropyl)acetamide
CID 61295530
2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 79410145
N-(3-methoxypropyl)-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95147881
2-[4-(ethylamino)piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 54956649
methyl 1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 78925540
2-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 94209171
1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63032025
2-[4-(cyclopropylmethylamino)piperidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 115307268

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate (CID 112730658) is methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate is COCCCNC(=O)CN1CCC(C(=O)OC)C1.
What is the InChIKey of methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
The InChIKey is LQYAXTJFQLFNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-17-7-3-5-13-11(15)9-14-6-4-10(8-14)12(16)18-2/h10H,3-9H2,1-2H3,(H,13,15).
What are the key properties of methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of -0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112730658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).