tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate

C16H19F3N4O2 — CID 71503698

IUPACtert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)C1
InChIInChI=1S/C16H19F3N4O2/c1-15(2,3)25-14(24)21-11-6-7-23(9-11)13-10(8-20)4-5-12(22-13)16(17,18)19/h4-5,11H,6-7,9H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyXBCNFLSAXDHNLY-NSHDSACASA-N
MW356.35 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 71503698) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID71503698
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Nametert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)C1
InChIInChI=1S/C16H19F3N4O2/c1-15(2,3)25-14(24)21-11-6-7-23(9-11)13-10(8-20)4-5-12(22-13)16(17,18)19/h4-5,11H,6-7,9H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyXBCNFLSAXDHNLY-NSHDSACASA-N
XLogP3.08
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[1-(4-cyano-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 140784290
2-[4-(cyclopropylamino)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133381233
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78089600
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
2-(3-aminopyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876947
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
CID 77496326
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78998870
2-(3-propan-2-ylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 115689794
2-(3,4-dimethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79035367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 71503698) is tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XBCNFLSAXDHNLY-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-15(2,3)25-14(24)21-11-6-7-23(9-11)13-10(8-20)4-5-12(22-13)16(17,18)19/h4-5,11H,6-7,9H2,1-3H3,(H,21,24)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 356.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71503698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).