3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid

C17H19N3O3 — CID 87953522

IUPAC3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(C(=O)O)c2)CN1
InChIInChI=1S/C17H19N3O3/c18-9-14-5-2-6-20(14)16(21)15-8-13(10-19-15)11-3-1-4-12(7-11)17(22)23/h1,3-4,7,13-15,19H,2,5-6,8,10H2,(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyHFNLIGSSMGHBHF-KKUMJFAQSA-N
MW313.36 g/mol
LogP1.34
Rot. Bonds3

About 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid

3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 87953522) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
PubChem CID87953522
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(C(=O)O)c2)CN1
InChIInChI=1S/C17H19N3O3/c18-9-14-5-2-6-20(14)16(21)15-8-13(10-19-15)11-3-1-4-12(7-11)17(22)23/h1,3-4,7,13-15,19H,2,5-6,8,10H2,(H,22,23)/t13-,14-,15-/m0/s1
InChIKeyHFNLIGSSMGHBHF-KKUMJFAQSA-N
XLogP1.34
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid (CID 87953522) is 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(C(=O)O)c2)CN1.
What is the InChIKey of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is HFNLIGSSMGHBHF-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H19N3O3/c18-9-14-5-2-6-20(14)16(21)15-8-13(10-19-15)11-3-1-4-12(7-11)17(22)23/h1,3-4,7,13-15,19H,2,5-6,8,10H2,(H,22,23)/t13-,14-,15-/m0/s1.
What are the key properties of 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid?
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 87953522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).