methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate

C11H20N2O4 — CID 112626135

IUPACmethyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(CN1CCC(CO)C1)NC(C)=O
InChIInChI=1S/C11H20N2O4/c1-8(15)12-10(11(16)17-2)6-13-4-3-9(5-13)7-14/h9-10,14H,3-7H2,1-2H3,(H,12,15)
InChIKeyDYKJWFBMFOMCKE-UHFFFAOYSA-N
MW244.29 g/mol
LogP-1.02
Rot. Bonds5

About methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate

methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate (PubChem CID 112626135) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
PubChem CID112626135
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Namemethyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(CN1CCC(CO)C1)NC(C)=O
InChIInChI=1S/C11H20N2O4/c1-8(15)12-10(11(16)17-2)6-13-4-3-9(5-13)7-14/h9-10,14H,3-7H2,1-2H3,(H,12,15)
InChIKeyDYKJWFBMFOMCKE-UHFFFAOYSA-N
XLogP-1.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-acetamido-3-(3,4-dimethoxypyrrolidin-1-yl)propanoate
CID 103535255
methyl 1-(2-acetamido-3-methoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11087384
methyl 2-acetamido-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoate
CID 81199790
methyl 3-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpropanoate
CID 115302351
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(methylamino)propanoate
CID 64582141
methyl 2-acetamido-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanoate
CID 65474978
methyl 2-acetamido-3-(2-ethylmorpholin-4-yl)propanoate
CID 65442042
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(propylamino)propanoate
CID 64583946
methyl 2-amino-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583945
(3S)-4-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-2-one
CID 90039477
methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
2-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 112626151

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate (CID 112626135) is methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate is COC(=O)C(CN1CCC(CO)C1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
The InChIKey is DYKJWFBMFOMCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-8(15)12-10(11(16)17-2)6-13-4-3-9(5-13)7-14/h9-10,14H,3-7H2,1-2H3,(H,12,15).
What are the key properties of methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate?
methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate has a molecular weight of 244.29 g/mol, XLogP of -1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 112626135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).