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

C13H25F3N2O3 — CID 172626098

IUPACethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC.CC.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.2C2H6/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;2*1-2/h6H,2-5H2,1H3,(H,13,16);2*1-2H3/t6-;;/m1../s1
InChIKeyWJKUKDIAKBETQN-QYCVXMPOSA-N
MW314.35 g/mol
LogP2.81
Rot. Bonds2

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

ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 172626098) has the molecular formula C13H25F3N2O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
PubChem CID172626098
Molecular FormulaC13H25F3N2O3
Molecular Weight314.35 g/mol
Exact Mass314.18
IUPAC Nameethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC.CC.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.2C2H6/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;2*1-2/h6H,2-5H2,1H3,(H,13,16);2*1-2H3/t6-;;/m1../s1
InChIKeyWJKUKDIAKBETQN-QYCVXMPOSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate (CID 172626098) is ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate is CC.CC.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.
What is the InChIKey of ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is WJKUKDIAKBETQN-QYCVXMPOSA-N. The full InChI is InChI=1S/C9H13F3N2O3.2C2H6/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;2*1-2/h6H,2-5H2,1H3,(H,13,16);2*1-2H3/t6-;;/m1../s1.
What are the key properties of ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate?
ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 314.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 172626098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).