[(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C13H20N2O4 — CID 136580602

IUPAC[(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCCOCCO[C@H]1CCN(C(=O)c2cc(C)no2)C1
InChIInChI=1S/C13H20N2O4/c1-3-17-6-7-18-11-4-5-15(9-11)13(16)12-8-10(2)14-19-12/h8,11H,3-7,9H2,1-2H3/t11-/m0/s1
InChIKeyZFAOMDZDJPNZEI-NSHDSACASA-N
MW268.31 g/mol
LogP1.25
Rot. Bonds6

About [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 136580602) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID136580602
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name[(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCCOCCO[C@H]1CCN(C(=O)c2cc(C)no2)C1
InChIInChI=1S/C13H20N2O4/c1-3-17-6-7-18-11-4-5-15(9-11)13(16)12-8-10(2)14-19-12/h8,11H,3-7,9H2,1-2H3/t11-/m0/s1
InChIKeyZFAOMDZDJPNZEI-NSHDSACASA-N
XLogP1.25
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chloropiperidin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 63392780
(3-propan-2-yl-1,2-oxazol-5-yl)-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 95376983
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone
CID 68602065
[4-(aminomethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone;hydrochloride
CID 119423963
[4-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 63596014
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56814293
1-[4-(2-ethoxyethoxy)piperidin-1-yl]propan-1-one
CID 60775999
(3-aminoazetidin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 65244680
2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 87017637
[3-(3-ethylphenoxy)azetidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 74234486
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422533
ethyl 4-[4-(2-ethoxyethoxy)piperidin-1-yl]-4-oxobutanoate
CID 60776132

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 136580602) is [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is CCOCCO[C@H]1CCN(C(=O)c2cc(C)no2)C1.
What is the InChIKey of [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is ZFAOMDZDJPNZEI-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-17-6-7-18-11-4-5-15(9-11)13(16)12-8-10(2)14-19-12/h8,11H,3-7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 268.31 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-ethoxyethoxy)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 136580602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).