2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C9H18N2O3 — CID 107217978

IUPAC2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESNCCOCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H18N2O3/c10-3-5-14-7-9(13)11-4-1-2-8(11)6-12/h8,12H,1-7,10H2/t8-/m0/s1
InChIKeyDZUNURZRKSOVIN-QMMMGPOBSA-N
MW202.25 g/mol
LogP-1.05
Rot. Bonds5

About 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 107217978) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID107217978
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESNCCOCC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H18N2O3/c10-3-5-14-7-9(13)11-4-1-2-8(11)6-12/h8,12H,1-7,10H2/t8-/m0/s1
InChIKeyDZUNURZRKSOVIN-QMMMGPOBSA-N
XLogP-1.05
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
2-ethoxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410962
2-(2-aminoethoxy)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79473851
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]pyrrolidin-2-yl]acetamide
CID 139965406
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 104956182
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone;hydrochloride
CID 119633758
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
(2R)-1-[2-(2-aminoethoxy)acetyl]piperidine-2-carboxylic acid
CID 79479882
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 103940379
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 107217978) is 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is NCCOCC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DZUNURZRKSOVIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O3/c10-3-5-14-7-9(13)11-4-1-2-8(11)6-12/h8,12H,1-7,10H2/t8-/m0/s1.
What are the key properties of 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 202.25 g/mol, XLogP of -1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 107217978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).