methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate

C9H13F3N2O3 — CID 172626018

IUPACmethyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12/h6H,2-5H2,1H3,(H,13,16)/t6-/m1/s1
InChIKeyQCCWMEVCOXXZRM-ZCFIWIBFSA-N
MW254.21 g/mol
LogP0.75
Rot. Bonds2

About methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate

methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 172626018) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
PubChem CID172626018
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Namemethyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12/h6H,2-5H2,1H3,(H,13,16)/t6-/m1/s1
InChIKeyQCCWMEVCOXXZRM-ZCFIWIBFSA-N
XLogP0.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate (CID 172626018) is methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate is COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.
What is the InChIKey of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is QCCWMEVCOXXZRM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12/h6H,2-5H2,1H3,(H,13,16)/t6-/m1/s1.
What are the key properties of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 254.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 172626018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).