ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate

C9H16N2O4 — CID 107217271

IUPACethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C9H16N2O4/c1-2-15-9(14)7(10)8(13)11-4-3-6(12)5-11/h6-7,12H,2-5,10H2,1H3/t6-,7?/m1/s1
InChIKeySZAVDZPDYJFLRE-ULUSZKPHSA-N
MW216.24 g/mol
LogP-1.53
Rot. Bonds3

About ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate

ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate (PubChem CID 107217271) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate
PubChem CID107217271
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nameethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C9H16N2O4/c1-2-15-9(14)7(10)8(13)11-4-3-6(12)5-11/h6-7,12H,2-5,10H2,1H3/t6-,7?/m1/s1
InChIKeySZAVDZPDYJFLRE-ULUSZKPHSA-N
XLogP-1.53
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116538028
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 89061522
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 107217182
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methoxybutan-1-one
CID 107217277
6-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylheptan-1-one
CID 107217224
2-(aminomethyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 107217153
ethyl N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-phenylethyl]carbamate
CID 85295930
(2S)-2-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 93318647
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate (CID 107217271) is ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate is CCOC(=O)C(N)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate?
The InChIKey is SZAVDZPDYJFLRE-ULUSZKPHSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-2-15-9(14)7(10)8(13)11-4-3-6(12)5-11/h6-7,12H,2-5,10H2,1H3/t6-,7?/m1/s1.
What are the key properties of ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate?
ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate has a molecular weight of 216.24 g/mol, XLogP of -1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 107217271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).