(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one

C12H21N5O — CID 164638207

IUPAC(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one
SMILESCN(Cc1ncn[nH]1)[C@H]1CCN(C(C)(C)C)C1=O
InChIInChI=1S/C12H21N5O/c1-12(2,3)17-6-5-9(11(17)18)16(4)7-10-13-8-14-15-10/h8-9H,5-7H2,1-4H3,(H,13,14,15)/t9-/m0/s1
InChIKeySVDPZNWIVSUVIJ-VIFPVBQESA-N
MW251.33 g/mol
LogP0.64
Rot. Bonds3

About (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one

(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one (PubChem CID 164638207) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one
PubChem CID164638207
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one
SMILESCN(Cc1ncn[nH]1)[C@H]1CCN(C(C)(C)C)C1=O
InChIInChI=1S/C12H21N5O/c1-12(2,3)17-6-5-9(11(17)18)16(4)7-10-13-8-14-15-10/h8-9H,5-7H2,1-4H3,(H,13,14,15)/t9-/m0/s1
InChIKeySVDPZNWIVSUVIJ-VIFPVBQESA-N
XLogP0.64
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one (CID 164638207) is (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one is CN(Cc1ncn[nH]1)[C@H]1CCN(C(C)(C)C)C1=O.
What is the InChIKey of (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one?
The InChIKey is SVDPZNWIVSUVIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5O/c1-12(2,3)17-6-5-9(11(17)18)16(4)7-10-13-8-14-15-10/h8-9H,5-7H2,1-4H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one?
(3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one has a molecular weight of 251.33 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]pyrrolidin-2-one is sourced from PubChem (CID 164638207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).