ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate

C9H16N2O3 — CID 139641019

IUPACethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate
SMILES[H]/N=C(/CC(=O)N1CC[C@@H](O)C1)OCC
InChIInChI=1S/C9H16N2O3/c1-2-14-8(10)5-9(13)11-4-3-7(12)6-11/h7,10,12H,2-6H2,1H3/b10-8-/t7-/m1/s1
InChIKeyUPKNCOQUPVUEQA-JAGWFPCYSA-N
MW200.24 g/mol
LogP-0.02
Rot. Bonds3

About ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate

ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate (PubChem CID 139641019) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate
PubChem CID139641019
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate
SMILES[H]/N=C(/CC(=O)N1CC[C@@H](O)C1)OCC
InChIInChI=1S/C9H16N2O3/c1-2-14-8(10)5-9(13)11-4-3-7(12)6-11/h7,10,12H,2-6H2,1H3/b10-8-/t7-/m1/s1
InChIKeyUPKNCOQUPVUEQA-JAGWFPCYSA-N
XLogP-0.02
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781
ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate
CID 107217271
(3S)-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 173100339
ethyl 4-[(3S)-3-hydroxypiperidin-1-yl]-4-oxobutanoate
CID 107214957
1-(3-hydroxypyrrolidin-1-yl)-2-(propylamino)ethanone
CID 62943798
N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 66291157
N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 62917262
2-(diethylamino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111560906
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140
ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116538028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate?
The IUPAC name of ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate (CID 139641019) is ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate.
What is the SMILES notation for ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate?
The canonical SMILES for ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate is [H]/N=C(/CC(=O)N1CC[C@@H](O)C1)OCC.
What is the InChIKey of ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate?
The InChIKey is UPKNCOQUPVUEQA-JAGWFPCYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-14-8(10)5-9(13)11-4-3-7(12)6-11/h7,10,12H,2-6H2,1H3/b10-8-/t7-/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate?
ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate has a molecular weight of 200.24 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanimidate is sourced from PubChem (CID 139641019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).