2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid

C16H23N3O4 — CID 166616162

IUPAC2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cnc(C)cc1C(=O)NC[C@@H]1CC[C@H](CC(=O)O)N1C
InChIInChI=1S/C16H23N3O4/c1-10-6-13(14(23-3)9-17-10)16(22)18-8-12-5-4-11(19(12)2)7-15(20)21/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,18,22)(H,20,21)/t11-,12+/m1/s1
InChIKeyWLVOXXDNAKMWII-NEPJUHHUSA-N
MW321.38 g/mol
LogP1.07
Rot. Bonds6

About 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid

2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid (PubChem CID 166616162) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid
PubChem CID166616162
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cnc(C)cc1C(=O)NC[C@@H]1CC[C@H](CC(=O)O)N1C
InChIInChI=1S/C16H23N3O4/c1-10-6-13(14(23-3)9-17-10)16(22)18-8-12-5-4-11(19(12)2)7-15(20)21/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,18,22)(H,20,21)/t11-,12+/m1/s1
InChIKeyWLVOXXDNAKMWII-NEPJUHHUSA-N
XLogP1.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid (CID 166616162) is 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid is COc1cnc(C)cc1C(=O)NC[C@@H]1CC[C@H](CC(=O)O)N1C.
What is the InChIKey of 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is WLVOXXDNAKMWII-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-6-13(14(23-3)9-17-10)16(22)18-8-12-5-4-11(19(12)2)7-15(20)21/h6,9,11-12H,4-5,7-8H2,1-3H3,(H,18,22)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid?
2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 321.38 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[[(5-methoxy-2-methylpyridine-4-carbonyl)amino]methyl]-1-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 166616162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).