ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate

C14H23NO6 — CID 10518386

IUPACethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H](CO)[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-5-20-13(19)11-8(9(7-16)15-12(11)18)6-10(17)21-14(2,3)4/h8-9,11,16H,5-7H2,1-4H3,(H,15,18)/t8-,9-,11+/m1/s1
InChIKeyJBRJHJWCYDXQDM-KKZNHRDASA-N
MW301.34 g/mol
LogP0.00
Rot. Bonds5

About ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate

ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate (PubChem CID 10518386) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate
PubChem CID10518386
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nameethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H](CO)[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-5-20-13(19)11-8(9(7-16)15-12(11)18)6-10(17)21-14(2,3)4/h8-9,11,16H,5-7H2,1-4H3,(H,15,18)/t8-,9-,11+/m1/s1
InChIKeyJBRJHJWCYDXQDM-KKZNHRDASA-N
XLogP0.00
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-3-(carboxymethyl)-3-methoxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 134838840
Diethyl 5-oxo-3-(propan-2-yl)pyrrolidine-2,4-dicarboxylate
CID 290742
5-Oxo-3-(propan-2-yl)pyrrolidine-2,4-dicarboxylic acid
CID 290743
Yrbpvmplininri-gryciolgsa-
CID 10764423
(2S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68929898
(5S)-5-(hydroxymethyl)-3-(2-methoxypropan-2-yloxymethyl)pyrrolidin-2-one
CID 138727426
ethyl (2S,4S)-4-(2-hydroxypropan-2-yl)-5-oxopyrrolidine-2-carboxylate
CID 10965901
5-Ethoxycarbonyl-2-oxopyrrolidine-3-carboxylic acid
CID 11127306
tert-butyl 2-[(2S,3R)-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]acetate
CID 11183798
2,4-Pyrrolidinedicarboxylic acid, 5-oxo-, diethyl ester
CID 12248486
2-O-tert-butyl 4-O-methyl (2R,4R)-3-methyl-5-oxopyrrolidine-2,4-dicarboxylate
CID 14902552
2-O-tert-butyl 4-O-methyl (2R,3R,4R)-3-ethyl-5-oxopyrrolidine-2,4-dicarboxylate
CID 14902553

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate (CID 10518386) is ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N[C@H](CO)[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate?
The InChIKey is JBRJHJWCYDXQDM-KKZNHRDASA-N. The full InChI is InChI=1S/C14H23NO6/c1-5-20-13(19)11-8(9(7-16)15-12(11)18)6-10(17)21-14(2,3)4/h8-9,11,16H,5-7H2,1-4H3,(H,15,18)/t8-,9-,11+/m1/s1.
What are the key properties of ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate?
ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5S)-5-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10518386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).