ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate

C16H26N2O4 — CID 173252396

IUPACethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCCN1C(=O)C(N)CC1CCCC1
InChIInChI=1S/C16H26N2O4/c1-2-22-16(21)14(19)13-8-5-9-18(13)15(20)12(17)10-11-6-3-4-7-11/h11-13H,2-10,17H2,1H3/t12?,13-/m0/s1
InChIKeyFXXMCRAQLWNRGX-ABLWVSNPSA-N
MW310.39 g/mol
LogP1.02
Rot. Bonds6

About ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate

ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate (PubChem CID 173252396) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate
PubChem CID173252396
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nameethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCCN1C(=O)C(N)CC1CCCC1
InChIInChI=1S/C16H26N2O4/c1-2-22-16(21)14(19)13-8-5-9-18(13)15(20)12(17)10-11-6-3-4-7-11/h11-13H,2-10,17H2,1H3/t12?,13-/m0/s1
InChIKeyFXXMCRAQLWNRGX-ABLWVSNPSA-N
XLogP1.02
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-(2-amino-3-cyclohexylpropanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 174947725
ethyl 1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-2-carboxylate
CID 104907897
methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
(2S)-1-(2-amino-5-ethoxy-5-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 70548468
ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate
CID 173252395
ethyl 2-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 54261417
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11186833
ethyl 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carboxylate
CID 103929382
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate (CID 173252396) is ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@@H]1CCCN1C(=O)C(N)CC1CCCC1.
What is the InChIKey of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate?
The InChIKey is FXXMCRAQLWNRGX-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-2-22-16(21)14(19)13-8-5-9-18(13)15(20)12(17)10-11-6-3-4-7-11/h11-13H,2-10,17H2,1H3/t12?,13-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate?
ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate has a molecular weight of 310.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 173252396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).