tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid

C16H19F2N3O2 — CID 67060448

IUPACtert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1
InChIInChI=1S/C16H19F2N3O2/c1-16(2,3)21(15(22)23)11-4-5-20(9-11)14-7-13(18)12(17)6-10(14)8-19/h6-7,11H,4-5,9H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyZLTIXKGJYWFPDY-NSHDSACASA-N
MW323.34 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 67060448) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID67060448
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Nametert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1
InChIInChI=1S/C16H19F2N3O2/c1-16(2,3)21(15(22)23)11-4-5-20(9-11)14-7-13(18)12(17)6-10(14)8-19/h6-7,11H,4-5,9H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyZLTIXKGJYWFPDY-NSHDSACASA-N
XLogP3.19
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Cyano-3,6-difluorophenyl)piperazine-1-carboxylic acid
CID 18444506
(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]propanamide
CID 50996091
4-Fluoro-2-(3-methyl-2-oxoimidazolidin-1-yl)benzonitrile
CID 58877839
tert-butyl-[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 66969433
tert-butyl-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 67060444
tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 67060575
tert-butyl-[(3S)-1-[2-cyano-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 67060591
[1-[4-Amino-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 67147853
[1-[4-Amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 67148082
Tert-butyl-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]carbamic acid
CID 67328300
[2-Cyano-3-fluoro-4-(trifluoromethyl)phenyl]-ethylcarbamic acid
CID 67405647
tert-butyl-[(3S)-1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamic acid
CID 68283091

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 67060448) is tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(c2cc(F)c(F)cc2C#N)C1.
What is the InChIKey of tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is ZLTIXKGJYWFPDY-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-16(2,3)21(15(22)23)11-4-5-20(9-11)14-7-13(18)12(17)6-10(14)8-19/h6-7,11H,4-5,9H2,1-3H3,(H,22,23)/t11-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 323.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67060448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).