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

C15H25F3N2O3 — CID 172626140

IUPACacetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESC#C.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.C4H10.C2H2/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;1-2H/t6-;;/m1../s1
InChIKeyTUHKDZHICDHJEI-QYCVXMPOSA-N
MW338.37 g/mol
LogP2.66
Rot. Bonds2

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

acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (PubChem CID 172626140) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.

Molecular Properties

Compound Nameacetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
PubChem CID172626140
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Nameacetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESC#C.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.C4H10.C2H2/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;1-2H/t6-;;/m1../s1
InChIKeyTUHKDZHICDHJEI-QYCVXMPOSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The IUPAC name of acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (CID 172626140) is acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.
What is the SMILES notation for acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The canonical SMILES for acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is C#C.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.
What is the InChIKey of acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The InChIKey is TUHKDZHICDHJEI-QYCVXMPOSA-N. The full InChI is InChI=1S/C9H13F3N2O3.C4H10.C2H2/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;1-2H/t6-;;/m1../s1.
What are the key properties of acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane has a molecular weight of 338.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is sourced from PubChem (CID 172626140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).