(2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide

C19H27N5O — CID 124735885

IUPAC(2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)CCN1C(=O)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C19H27N5O/c1-14-16(15-8-6-5-7-9-15)10-11-23(14)18(25)20-12-17-21-13-22-24(17)19(2,3)4/h5-9,13-14,16H,10-12H2,1-4H3,(H,20,25)/t14-,16-/m1/s1
InChIKeyOFTXYEQQCLWLSB-GDBMZVCRSA-N
MW341.46 g/mol
LogP3.12
Rot. Bonds3

About (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide

(2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide (PubChem CID 124735885) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide
PubChem CID124735885
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)CCN1C(=O)NCc1ncnn1C(C)(C)C
InChIInChI=1S/C19H27N5O/c1-14-16(15-8-6-5-7-9-15)10-11-23(14)18(25)20-12-17-21-13-22-24(17)19(2,3)4/h5-9,13-14,16H,10-12H2,1-4H3,(H,20,25)/t14-,16-/m1/s1
InChIKeyOFTXYEQQCLWLSB-GDBMZVCRSA-N
XLogP3.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide (CID 124735885) is (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide is C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)NCc1ncnn1C(C)(C)C.
What is the InChIKey of (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide?
The InChIKey is OFTXYEQQCLWLSB-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14-16(15-8-6-5-7-9-15)10-11-23(14)18(25)20-12-17-21-13-22-24(17)19(2,3)4/h5-9,13-14,16H,10-12H2,1-4H3,(H,20,25)/t14-,16-/m1/s1.
What are the key properties of (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide?
(2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 124735885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).