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

C16H20FN3O2 — CID 67060575

IUPACtert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)20(15(21)22)13-6-7-19(10-13)14-5-4-12(17)8-11(14)9-18/h4-5,8,13H,6-7,10H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyBAYGVIVCOONADK-ZDUSSCGKSA-N
MW305.35 g/mol
LogP3.05
Rot. Bonds2

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

tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 67060575) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID67060575
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nametert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)20(15(21)22)13-6-7-19(10-13)14-5-4-12(17)8-11(14)9-18/h4-5,8,13H,6-7,10H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyBAYGVIVCOONADK-ZDUSSCGKSA-N
XLogP3.05
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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CID 66774631

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 67060575) is tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc(F)cc2C#N)C1.
What is the InChIKey of tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is BAYGVIVCOONADK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,3)20(15(21)22)13-6-7-19(10-13)14-5-4-12(17)8-11(14)9-18/h4-5,8,13H,6-7,10H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-(2-cyano-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 305.35 g/mol, XLogP of 3.05, 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-fluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67060575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).