2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

C12H22N2O3 — CID 120793854

IUPAC2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)C2CCOCC2)C1
InChIInChI=1S/C12H22N2O3/c1-16-10-2-5-14(8-10)12(15)11(13)9-3-6-17-7-4-9/h9-11H,2-8,13H2,1H3/t10-,11?/m0/s1
InChIKeyQTPYSZUAHPPLGY-VUWPPUDQSA-N
MW242.32 g/mol
LogP-0.01
Rot. Bonds3

About 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 120793854) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID120793854
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCO[C@H]1CCN(C(=O)C(N)C2CCOCC2)C1
InChIInChI=1S/C12H22N2O3/c1-16-10-2-5-14(8-10)12(15)11(13)9-3-6-17-7-4-9/h9-11H,2-8,13H2,1H3/t10-,11?/m0/s1
InChIKeyQTPYSZUAHPPLGY-VUWPPUDQSA-N
XLogP-0.01
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3-(2-methylpropoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796599
2-amino-1-(4-cyclopentyloxypiperidin-1-yl)-2-(oxan-4-yl)ethanone
CID 120791276
(2S)-2-amino-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-1-one
CID 66564457
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120792917
2-amino-2-(oxan-4-yl)-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 120800008
2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796027
2-amino-1-[3-(ethoxymethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120793368
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 120801010
2-amino-1-[3-(2-methylpropyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120795292
2-amino-2-(oxan-4-yl)-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120801009
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (CID 120793854) is 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is CO[C@H]1CCN(C(=O)C(N)C2CCOCC2)C1.
What is the InChIKey of 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is QTPYSZUAHPPLGY-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-16-10-2-5-14(8-10)12(15)11(13)9-3-6-17-7-4-9/h9-11H,2-8,13H2,1H3/t10-,11?/m0/s1.
What are the key properties of 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 242.32 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120793854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).