cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate

C20H23N3O3 — CID 143618713

IUPACcyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCC1C=CC=CC1)N1C[C@@H](O)C[C@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C20H23N3O3/c24-17-10-16(9-15-11-22-19-18(15)7-4-8-21-19)23(12-17)20(25)26-13-14-5-2-1-3-6-14/h1-5,7-8,11,14,16-17,24H,6,9-10,12-13H2,(H,21,22)/t14?,16-,17+/m1/s1
InChIKeyMWEXAUGUUPLAJY-XMKPYSNPSA-N
MW353.42 g/mol
LogP2.81
Rot. Bonds4

About cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate

cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 143618713) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID143618713
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namecyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCC1C=CC=CC1)N1C[C@@H](O)C[C@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C20H23N3O3/c24-17-10-16(9-15-11-22-19-18(15)7-4-8-21-19)23(12-17)20(25)26-13-14-5-2-1-3-6-14/h1-5,7-8,11,14,16-17,24H,6,9-10,12-13H2,(H,21,22)/t14?,16-,17+/m1/s1
InChIKeyMWEXAUGUUPLAJY-XMKPYSNPSA-N
XLogP2.81
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate (CID 143618713) is cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate is O=C(OCC1C=CC=CC1)N1C[C@@H](O)C[C@H]1Cc1c[nH]c2ncccc12.
What is the InChIKey of cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is MWEXAUGUUPLAJY-XMKPYSNPSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-17-10-16(9-15-11-22-19-18(15)7-4-8-21-19)23(12-17)20(25)26-13-14-5-2-1-3-6-14/h1-5,7-8,11,14,16-17,24H,6,9-10,12-13H2,(H,21,22)/t14?,16-,17+/m1/s1.
What are the key properties of cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate?
cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143618713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).