tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate

C18H22N2O3 — CID 95973091

IUPACtert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)15-8-5-11-20(15)16(21)14-7-4-6-13(12-14)9-10-19/h4,6-7,12,15H,5,8-9,11H2,1-3H3/t15-/m1/s1
InChIKeyCAEADDGLDFOIMU-OAHLLOKOSA-N
MW314.39 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 95973091) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID95973091
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nametert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)15-8-5-11-20(15)16(21)14-7-4-6-13(12-14)9-10-19/h4,6-7,12,15H,5,8-9,11H2,1-3H3/t15-/m1/s1
InChIKeyCAEADDGLDFOIMU-OAHLLOKOSA-N
XLogP2.70
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95233575
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
2-[3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 129427986
2-[3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 95297980
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313
2-[3-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 98761490
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 97041772
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate (CID 95973091) is tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cccc(CC#N)c1.
What is the InChIKey of tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is CAEADDGLDFOIMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)15-8-5-11-20(15)16(21)14-7-4-6-13(12-14)9-10-19/h4,6-7,12,15H,5,8-9,11H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 95973091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).