(3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one

C16H25N5O2 — CID 129490671

IUPAC(3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one
SMILESCN(Cc1nnc(C2CC2)n1C)[C@H]1CCN([C@H]2CCOC2=O)C1
InChIInChI=1S/C16H25N5O2/c1-19(10-14-17-18-15(20(14)2)11-3-4-11)12-5-7-21(9-12)13-6-8-23-16(13)22/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyRPRZQOAHHLTUMO-STQMWFEESA-N
MW319.41 g/mol
LogP0.51
Rot. Bonds5

About (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one

(3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one (PubChem CID 129490671) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one
PubChem CID129490671
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one
SMILESCN(Cc1nnc(C2CC2)n1C)[C@H]1CCN([C@H]2CCOC2=O)C1
InChIInChI=1S/C16H25N5O2/c1-19(10-14-17-18-15(20(14)2)11-3-4-11)12-5-7-21(9-12)13-6-8-23-16(13)22/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyRPRZQOAHHLTUMO-STQMWFEESA-N
XLogP0.51
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one?
The IUPAC name of (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one (CID 129490671) is (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one is CN(Cc1nnc(C2CC2)n1C)[C@H]1CCN([C@H]2CCOC2=O)C1.
What is the InChIKey of (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one?
The InChIKey is RPRZQOAHHLTUMO-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N5O2/c1-19(10-14-17-18-15(20(14)2)11-3-4-11)12-5-7-21(9-12)13-6-8-23-16(13)22/h11-13H,3-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one?
(3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one has a molecular weight of 319.41 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one is sourced from PubChem (CID 129490671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).