(2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide

C16H25N3O3 — CID 138009378

IUPAC(2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](OC)C[C@@H]1COc1cccnc1
InChIInChI=1S/C16H25N3O3/c1-3-4-8-18-16(20)19-11-15(21-2)9-13(19)12-22-14-6-5-7-17-10-14/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,18,20)/t13-,15-/m1/s1
InChIKeyCDCGLVRLXLOQBZ-UKRRQHHQSA-N
MW307.39 g/mol
LogP2.06
Rot. Bonds7

About (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide

(2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide (PubChem CID 138009378) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide
PubChem CID138009378
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](OC)C[C@@H]1COc1cccnc1
InChIInChI=1S/C16H25N3O3/c1-3-4-8-18-16(20)19-11-15(21-2)9-13(19)12-22-14-6-5-7-17-10-14/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,18,20)/t13-,15-/m1/s1
InChIKeyCDCGLVRLXLOQBZ-UKRRQHHQSA-N
XLogP2.06
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide (CID 138009378) is (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide is CCCCNC(=O)N1C[C@H](OC)C[C@@H]1COc1cccnc1.
What is the InChIKey of (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is CDCGLVRLXLOQBZ-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-4-8-18-16(20)19-11-15(21-2)9-13(19)12-22-14-6-5-7-17-10-14/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,18,20)/t13-,15-/m1/s1.
What are the key properties of (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide?
(2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-butyl-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138009378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).