(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid

C12H19NO5 — CID 69351555

IUPAC(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@]1(C(=O)O)N(C(C)=O)CCC1(C)C
InChIInChI=1S/C12H19NO5/c1-5-18-10(17)12(9(15)16)11(3,4)6-7-13(12)8(2)14/h5-7H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyHTCLOVSGBJLUMG-LBPRGKRZSA-N
MW257.29 g/mol
LogP0.65
Rot. Bonds3

About (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid

(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 69351555) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
PubChem CID69351555
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@]1(C(=O)O)N(C(C)=O)CCC1(C)C
InChIInChI=1S/C12H19NO5/c1-5-18-10(17)12(9(15)16)11(3,4)6-7-13(12)8(2)14/h5-7H2,1-4H3,(H,15,16)/t12-/m0/s1
InChIKeyHTCLOVSGBJLUMG-LBPRGKRZSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.65
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

diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl 1-[(1-ethoxycarbonylcyclopropyl)carbamoylamino]cyclopropane-1-carboxylate
CID 53399515
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
2-ethoxycarbonyl-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134230679
1-(2-bromoacetyl)-2-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70314994
ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 118534908
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 113431021
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
CID 141202240
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
CID 59509497

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid (CID 69351555) is (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid is CCOC(=O)[C@]1(C(=O)O)N(C(C)=O)CCC1(C)C.
What is the InChIKey of (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is HTCLOVSGBJLUMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-18-10(17)12(9(15)16)11(3,4)6-7-13(12)8(2)14/h5-7H2,1-4H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid?
(2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69351555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).