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

C19H25N3O3 — CID 95783970

IUPACtert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1cccc(CC#N)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-11-9-16(13-22)21(4)17(23)15-7-5-6-14(12-15)8-10-20/h5-7,12,16H,8-9,11,13H2,1-4H3/t16-/m1/s1
InChIKeyJVWVONHNTOBJIL-MRXNPFEDSA-N
MW343.43 g/mol
LogP2.83
Rot. Bonds3

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

tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 95783970) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID95783970
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1cccc(CC#N)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-11-9-16(13-22)21(4)17(23)15-7-5-6-14(12-15)8-10-20/h5-7,12,16H,8-9,11,13H2,1-4H3/t16-/m1/s1
InChIKeyJVWVONHNTOBJIL-MRXNPFEDSA-N
XLogP2.83
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[[4-(5-cyano-2-methylbenzimidazol-1-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate (CID 95783970) is tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate is CN(C(=O)c1cccc(CC#N)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is JVWVONHNTOBJIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-11-9-16(13-22)21(4)17(23)15-7-5-6-14(12-15)8-10-20/h5-7,12,16H,8-9,11,13H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95783970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).