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

C16H27N2O4+ — CID 173252395

IUPACethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCC[NH+]1C(=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/p+1/t12?,13-/m0/s1
InChIKeyFXXMCRAQLWNRGX-ABLWVSNPSA-O
MW311.40 g/mol
LogP-0.40
Rot. Bonds6

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

ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate (PubChem CID 173252395) has the molecular formula C16H27N2O4+ and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate
PubChem CID173252395
Molecular FormulaC16H27N2O4+
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Nameethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1CCC[NH+]1C(=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/p+1/t12?,13-/m0/s1
InChIKeyFXXMCRAQLWNRGX-ABLWVSNPSA-O
XLogP-0.40
TPSA90.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-2-yl]-2-oxoacetate
CID 173252396
3-amino-4-cyclohexylbutan-2-one
CID 20668322
4-amino-5-cyclobutylpentane-2,3-dione
CID 59655547
methyl (2S)-2-amino-3-cyclobutylpropanoate;hydrochloride
CID 137346923
2-amino-3-cyclopentyl-N-ethyl-N-methylpropanamide
CID 83618452
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
(2R)-2-amino-1-cyclohexyl-4,4-dimethylpentan-3-one
CID 121368311
(2R)-2-amino-3-cyclohexyl-N-methylidenepropanamide
CID 166777668
2-amino-3-cyclohexyl-N,N-dimethylpropanamide
CID 83618462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate (CID 173252395) is ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@@H]1CCC[NH+]1C(=O)C(N)CC1CCCC1.
What is the InChIKey of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate?
The InChIKey is FXXMCRAQLWNRGX-ABLWVSNPSA-O. 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/p+1/t12?,13-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate?
ethyl 2-[(2S)-1-(2-amino-3-cyclopentylpropanoyl)pyrrolidin-1-ium-2-yl]-2-oxoacetate has a molecular weight of 311.40 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 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-1-ium-2-yl]-2-oxoacetate is sourced from PubChem (CID 173252395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).