2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

C16H20N6O3 — CID 118763210

IUPAC2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H](CC(=O)O)[C@H](c3cn[nH]n3)C2)cn1
InChIInChI=1S/C16H20N6O3/c1-21(2)14-4-3-10(6-17-14)16(25)22-8-11(5-15(23)24)12(9-22)13-7-18-20-19-13/h3-4,6-7,11-12H,5,8-9H2,1-2H3,(H,23,24)(H,18,19,20)/t11-,12+/m0/s1
InChIKeyLFGLPNUIBOPDLD-NWDGAFQWSA-N
MW344.38 g/mol
LogP0.60
Rot. Bonds5

About 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118763210) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118763210
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2C[C@H](CC(=O)O)[C@H](c3cn[nH]n3)C2)cn1
InChIInChI=1S/C16H20N6O3/c1-21(2)14-4-3-10(6-17-14)16(25)22-8-11(5-15(23)24)12(9-22)13-7-18-20-19-13/h3-4,6-7,11-12H,5,8-9H2,1-2H3,(H,23,24)(H,18,19,20)/t11-,12+/m0/s1
InChIKeyLFGLPNUIBOPDLD-NWDGAFQWSA-N
XLogP0.60
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,4S)-1-(1-methylimidazole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118783329
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 79410918
1-[6-(dimethylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63007175
(3S)-1-[6-(dimethylamino)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 81120843
3,9-diazabicyclo[4.2.1]nonan-3-yl-[6-(dimethylamino)-3-pyridinyl]methanone
CID 119636994
[6-(dimethylamino)-3-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261774
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone
CID 120749380
[6-(dimethylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627239
3-[6-(dimethylamino)-3-pyridinyl]-3-oxopropanoic acid
CID 151348465
[6-(dimethylamino)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859312
(6R)-5-[6-(dimethylamino)pyridine-3-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97434426
[6-(dimethylamino)-3-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 39503795

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118763210) is 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is CN(C)c1ccc(C(=O)N2C[C@H](CC(=O)O)[C@H](c3cn[nH]n3)C2)cn1.
What is the InChIKey of 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is LFGLPNUIBOPDLD-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-21(2)14-4-3-10(6-17-14)16(25)22-8-11(5-15(23)24)12(9-22)13-7-18-20-19-13/h3-4,6-7,11-12H,5,8-9H2,1-2H3,(H,23,24)(H,18,19,20)/t11-,12+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 344.38 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[6-(dimethylamino)pyridine-3-carbonyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118763210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).