2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid

C12H19NO5 — CID 126961989

IUPAC2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-5-12(9(15)16)8(14)6-7-13(12)10(17)18-11(2,3)4/h5-7H2,1-4H3,(H,15,16)
InChIKeyTXNVFVXAROSTPA-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.43
Rot. Bonds2

About 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid

2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid (PubChem CID 126961989) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
PubChem CID126961989
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-5-12(9(15)16)8(14)6-7-13(12)10(17)18-11(2,3)4/h5-7H2,1-4H3,(H,15,16)
InChIKeyTXNVFVXAROSTPA-UHFFFAOYSA-N
XLogP1.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3Z)-2,2-dimethyl-3-propylidenepyrrolidine-1-carboxylate
CID 170117943
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123588161
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperidine-2-carboxylic acid
CID 66775083
tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
tert-butyl 1-ethyl-4-oxo-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 165464013

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid (CID 126961989) is 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid is CCC1(C(=O)O)C(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid?
The InChIKey is TXNVFVXAROSTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-12(9(15)16)8(14)6-7-13(12)10(17)18-11(2,3)4/h5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid?
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126961989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).