ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate

C13H21F3N2O3 — CID 61244678

IUPACethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-2-21-12(20)4-3-11(19)17-7-10-5-6-18(8-10)9-13(14,15)16/h10H,2-9H2,1H3,(H,17,19)
InChIKeyIQYJGWSRQYFUJP-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.33
Rot. Bonds7

About ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate

ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate (PubChem CID 61244678) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
PubChem CID61244678
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nameethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-2-21-12(20)4-3-11(19)17-7-10-5-6-18(8-10)9-13(14,15)16/h10H,2-9H2,1H3,(H,17,19)
InChIKeyIQYJGWSRQYFUJP-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]hexanamide
CID 60856493
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
2-amino-N-[2-oxo-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]ethyl]acetamide
CID 60856801
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
2-(prop-2-enylamino)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 79285873
2-amino-4-methoxy-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]butanamide
CID 62472672
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 60855135
ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
CID 111913888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate (CID 61244678) is ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate is CCOC(=O)CCC(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate?
The InChIKey is IQYJGWSRQYFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-2-21-12(20)4-3-11(19)17-7-10-5-6-18(8-10)9-13(14,15)16/h10H,2-9H2,1H3,(H,17,19).
What are the key properties of ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate?
ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate has a molecular weight of 310.32 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate is sourced from PubChem (CID 61244678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).