tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate

C16H22F3N3O2 — CID 153395139

IUPACtert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(C)CCN(c2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O2/c1-14(2,3)24-13(23)21-15(4)5-6-22(10-15)12-7-11(8-20-9-12)16(17,18)19/h7-9H,5-6,10H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyQIFPOGMHGJGMGL-OAHLLOKOSA-N
MW345.37 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 153395139) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID153395139
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(C)CCN(c2cncc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3N3O2/c1-14(2,3)24-13(23)21-15(4)5-6-22(10-15)12-7-11(8-20-9-12)16(17,18)19/h7-9H,5-6,10H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyQIFPOGMHGJGMGL-OAHLLOKOSA-N
XLogP3.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylprop-2-ynyl N-[4-(trifluoromethyl)pyridin-3-yl]carbamate
CID 2727131
tert-butyl N-(2-methylpyridin-3-yl)carbamate
CID 68563825
3-Amino-4-(Boc-amino)pyridine
CID 11095863
2,2,2-trifluoroethyl N-(pyridin-3-yl)carbamate
CID 8851547
3-(Boc-amino)pyridine
CID 10932321
tert-butyl N-(3-methylpyridin-4-yl)carbamate
CID 15273533
tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 75384597
tert-Butyl (5-iodopyridin-3-yl)carbamate
CID 45790100
tert-butyl N-(5-(trifluoromethyl)pyridin-3-yl)carbamate
CID 59455734
tert-butyl N-(5-(aminomethyl)pyridin-3-yl)carbamate
CID 66524498
Tert-butyl 4-(5-aminopyridin-3-yl)piperazine-1-carboxylate
CID 83745460
Tert-butyl ((1-(pyridin-3-ylmethyl)piperidin-2-yl)methyl)carbamate
CID 53575250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate (CID 153395139) is tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@]1(C)CCN(c2cncc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QIFPOGMHGJGMGL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-14(2,3)24-13(23)21-15(4)5-6-22(10-15)12-7-11(8-20-9-12)16(17,18)19/h7-9H,5-6,10H2,1-4H3,(H,21,23)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 345.37 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 153395139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).