[(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

C14H17N3O2 — CID 58525455

IUPAC[(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN[C@@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C14H17N3O2/c1-9(18)19-13-4-6-15-12(13)7-10-8-17-14-11(10)3-2-5-16-14/h2-3,5,8,12-13,15H,4,6-7H2,1H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyZHVKXOLOOKICPQ-OLZOCXBDSA-N
MW259.31 g/mol
LogP1.40
Rot. Bonds3

About [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

[(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (PubChem CID 58525455) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
PubChem CID58525455
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name[(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN[C@@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C14H17N3O2/c1-9(18)19-13-4-6-15-12(13)7-10-8-17-14-11(10)3-2-5-16-14/h2-3,5,8,12-13,15H,4,6-7H2,1H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyZHVKXOLOOKICPQ-OLZOCXBDSA-N
XLogP1.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

N-(2-methylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120602247
[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 66810016
[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 66809332
N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53014081
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58172476
[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 58525483
N-(3-methylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120554411
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667793
methyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 90752337
1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709524
2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 66413596

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (CID 58525455) is [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN[C@@H]1Cc1c[nH]c2ncccc12.
What is the InChIKey of [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The InChIKey is ZHVKXOLOOKICPQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(18)19-13-4-6-15-12(13)7-10-8-17-14-11(10)3-2-5-16-14/h2-3,5,8,12-13,15H,4,6-7H2,1H3,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
[(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate has a molecular weight of 259.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58525455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).