methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate

C9H13F3N2O3 — CID 166466541

IUPACmethyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](N)CC1C[C@H](C(F)(F)F)NC1=O
InChIInChI=1S/C9H13F3N2O3/c1-17-8(16)5(13)2-4-3-6(9(10,11)12)14-7(4)15/h4-6H,2-3,13H2,1H3,(H,14,15)/t4?,5-,6+/m0/s1
InChIKeyKUKJBOGOXQIYCB-DUAGOPDLSA-N
MW254.21 g/mol
LogP-0.06
Rot. Bonds3

About methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate

methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate (PubChem CID 166466541) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate
PubChem CID166466541
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Namemethyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](N)CC1C[C@H](C(F)(F)F)NC1=O
InChIInChI=1S/C9H13F3N2O3/c1-17-8(16)5(13)2-4-3-6(9(10,11)12)14-7(4)15/h4-6H,2-3,13H2,1H3,(H,14,15)/t4?,5-,6+/m0/s1
InChIKeyKUKJBOGOXQIYCB-DUAGOPDLSA-N
XLogP-0.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate (CID 166466541) is methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate is COC(=O)[C@@H](N)CC1C[C@H](C(F)(F)F)NC1=O.
What is the InChIKey of methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate?
The InChIKey is KUKJBOGOXQIYCB-DUAGOPDLSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-17-8(16)5(13)2-4-3-6(9(10,11)12)14-7(4)15/h4-6H,2-3,13H2,1H3,(H,14,15)/t4?,5-,6+/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate?
methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate has a molecular weight of 254.21 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[(5R)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]propanoate is sourced from PubChem (CID 166466541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).