(3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one

C14H25N5O — CID 164642870

IUPAC(3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one
SMILESCc1nnc(CN(C)[C@H]2CCN(C(C)(C)C)C2=O)n1C
InChIInChI=1S/C14H25N5O/c1-10-15-16-12(18(10)6)9-17(5)11-7-8-19(13(11)20)14(2,3)4/h11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyBMTSSZOOUAMDCP-NSHDSACASA-N
MW279.39 g/mol
LogP0.95
Rot. Bonds3

About (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one

(3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one (PubChem CID 164642870) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one
PubChem CID164642870
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name(3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one
SMILESCc1nnc(CN(C)[C@H]2CCN(C(C)(C)C)C2=O)n1C
InChIInChI=1S/C14H25N5O/c1-10-15-16-12(18(10)6)9-17(5)11-7-8-19(13(11)20)14(2,3)4/h11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyBMTSSZOOUAMDCP-NSHDSACASA-N
XLogP0.95
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one (CID 164642870) is (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one is Cc1nnc(CN(C)[C@H]2CCN(C(C)(C)C)C2=O)n1C.
What is the InChIKey of (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one?
The InChIKey is BMTSSZOOUAMDCP-NSHDSACASA-N. The full InChI is InChI=1S/C14H25N5O/c1-10-15-16-12(18(10)6)9-17(5)11-7-8-19(13(11)20)14(2,3)4/h11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one?
(3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one has a molecular weight of 279.39 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-2-one is sourced from PubChem (CID 164642870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).