acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate

C19H35F3N2O5 — CID 167482160

IUPACacetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
SMILESCC(C)C.CC1CN(C(=O)CNC(=O)OC(CO)C(F)(F)F)CC1(C)C.CC=O
InChIInChI=1S/C13H21F3N2O4.C4H10.C2H4O/c1-8-5-18(7-12(8,2)3)10(20)4-17-11(21)22-9(6-19)13(14,15)16;1-4(2)3;1-2-3/h8-9,19H,4-7H2,1-3H3,(H,17,21);4H,1-3H3;2H,1H3
InChIKeyFSMPPCQFXFPPRZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.01
Rot. Bonds4

About acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate

acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate (PubChem CID 167482160) has the molecular formula C19H35F3N2O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nameacetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
PubChem CID167482160
Molecular FormulaC19H35F3N2O5
Molecular Weight428.49 g/mol
Exact Mass428.25
IUPAC Nameacetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate
SMILESCC(C)C.CC1CN(C(=O)CNC(=O)OC(CO)C(F)(F)F)CC1(C)C.CC=O
InChIInChI=1S/C13H21F3N2O4.C4H10.C2H4O/c1-8-5-18(7-12(8,2)3)10(20)4-17-11(21)22-9(6-19)13(14,15)16;1-4(2)3;1-2-3/h8-9,19H,4-7H2,1-3H3,(H,17,21);4H,1-3H3;2H,1H3
InChIKeyFSMPPCQFXFPPRZ-UHFFFAOYSA-N
XLogP3.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
The IUPAC name of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate (CID 167482160) is acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate.
What is the SMILES notation for acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
The canonical SMILES for acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate is CC(C)C.CC1CN(C(=O)CNC(=O)OC(CO)C(F)(F)F)CC1(C)C.CC=O.
What is the InChIKey of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
The InChIKey is FSMPPCQFXFPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4.C4H10.C2H4O/c1-8-5-18(7-12(8,2)3)10(20)4-17-11(21)22-9(6-19)13(14,15)16;1-4(2)3;1-2-3/h8-9,19H,4-7H2,1-3H3,(H,17,21);4H,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate?
acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-methylpropane;(1,1,1-trifluoro-3-hydroxypropan-2-yl) N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 167482160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).