tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone

C19H26F3NO3 — CID 174973134

IUPACtert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone
SMILESCC(C)(C)OC=O.O=C(c1cc(CF)c(CF)c(CF)c1)[C@H]1CCCN1
InChIInChI=1S/C14H16F3NO.C5H10O2/c15-6-10-4-9(5-11(7-16)12(10)8-17)14(19)13-2-1-3-18-13;1-5(2,3)7-4-6/h4-5,13,18H,1-3,6-8H2;4H,1-3H3/t13-;/m1./s1
InChIKeyPIICLOUMXHBHGV-BTQNPOSSSA-N
MW373.42 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone

tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone (PubChem CID 174973134) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone.

Molecular Properties

Compound Nametert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone
PubChem CID174973134
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone
SMILESCC(C)(C)OC=O.O=C(c1cc(CF)c(CF)c(CF)c1)[C@H]1CCCN1
InChIInChI=1S/C14H16F3NO.C5H10O2/c15-6-10-4-9(5-11(7-16)12(10)8-17)14(19)13-2-1-3-18-13;1-5(2,3)7-4-6/h4-5,13,18H,1-3,6-8H2;4H,1-3H3/t13-;/m1./s1
InChIKeyPIICLOUMXHBHGV-BTQNPOSSSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;[(2S)-pyrrolidin-2-yl]methanamine
CID 174792425
(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
(3-tert-butyl-4-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82049736
azepan-2-yl-(4-tert-butylphenyl)methanone
CID 70558460
tert-butyl formate;[(2R)-pyrrolidin-2-yl]methyl carbonochloridate
CID 175149663
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
phenyl(piperidin-2-yl)methanone
CID 19772085
[4-(hydroxymethyl)phenyl]-[(2R)-pyrrolidin-2-yl]methanone
CID 57323043
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
azepan-2-yl-(3,4-dimethylphenyl)methanone
CID 116582591

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone?
The IUPAC name of tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone (CID 174973134) is tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone.
What is the SMILES notation for tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone?
The canonical SMILES for tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone is CC(C)(C)OC=O.O=C(c1cc(CF)c(CF)c(CF)c1)[C@H]1CCCN1.
What is the InChIKey of tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone?
The InChIKey is PIICLOUMXHBHGV-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H16F3NO.C5H10O2/c15-6-10-4-9(5-11(7-16)12(10)8-17)14(19)13-2-1-3-18-13;1-5(2,3)7-4-6/h4-5,13,18H,1-3,6-8H2;4H,1-3H3/t13-;/m1./s1.
What are the key properties of tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone?
tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone has a molecular weight of 373.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;[(2R)-pyrrolidin-2-yl]-[3,4,5-tris(fluoromethyl)phenyl]methanone is sourced from PubChem (CID 174973134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).