(3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid

C12H13N3O2 — CID 68548450

IUPAC(3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](c2c[nH]c3cccnc23)C1
InChIInChI=1S/C12H13N3O2/c16-12(17)15-5-3-8(7-15)9-6-14-10-2-1-4-13-11(9)10/h1-2,4,6,8,14H,3,5,7H2,(H,16,17)/t8-/m1/s1
InChIKeyLIJWRGUQIBLJCG-MRVPVSSYSA-N
MW231.25 g/mol
LogP2.03
Rot. Bonds1

About (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid

(3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid (PubChem CID 68548450) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid
PubChem CID68548450
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](c2c[nH]c3cccnc23)C1
InChIInChI=1S/C12H13N3O2/c16-12(17)15-5-3-8(7-15)9-6-14-10-2-1-4-13-11(9)10/h1-2,4,6,8,14H,3,5,7H2,(H,16,17)/t8-/m1/s1
InChIKeyLIJWRGUQIBLJCG-MRVPVSSYSA-N
XLogP2.03
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid (CID 68548450) is (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](c2c[nH]c3cccnc23)C1.
What is the InChIKey of (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is LIJWRGUQIBLJCG-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12(17)15-5-3-8(7-15)9-6-14-10-2-1-4-13-11(9)10/h1-2,4,6,8,14H,3,5,7H2,(H,16,17)/t8-/m1/s1.
What are the key properties of (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid?
(3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68548450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).