(2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide

C16H25N3O2 — CID 99831702

IUPAC(2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide
SMILESC[C@H]1CCN(C(=O)NCC(C)(C)c2ccncc2)[C@H]1CO
InChIInChI=1S/C16H25N3O2/c1-12-6-9-19(14(12)10-20)15(21)18-11-16(2,3)13-4-7-17-8-5-13/h4-5,7-8,12,14,20H,6,9-11H2,1-3H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyGPVCAAZWUJFADE-JSGCOSHPSA-N
MW291.39 g/mol
LogP1.77
Rot. Bonds4

About (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide

(2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide (PubChem CID 99831702) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide
PubChem CID99831702
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide
SMILESC[C@H]1CCN(C(=O)NCC(C)(C)c2ccncc2)[C@H]1CO
InChIInChI=1S/C16H25N3O2/c1-12-6-9-19(14(12)10-20)15(21)18-11-16(2,3)13-4-7-17-8-5-13/h4-5,7-8,12,14,20H,6,9-11H2,1-3H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyGPVCAAZWUJFADE-JSGCOSHPSA-N
XLogP1.77
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide (CID 99831702) is (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide is C[C@H]1CCN(C(=O)NCC(C)(C)c2ccncc2)[C@H]1CO.
What is the InChIKey of (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide?
The InChIKey is GPVCAAZWUJFADE-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-6-9-19(14(12)10-20)15(21)18-11-16(2,3)13-4-7-17-8-5-13/h4-5,7-8,12,14,20H,6,9-11H2,1-3H3,(H,18,21)/t12-,14-/m0/s1.
What are the key properties of (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide?
(2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 291.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(hydroxymethyl)-3-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99831702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).