(2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid

C14H26BN3O5 — CID 150848685

IUPAC(2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1)[C@@H]1CCCN1
InChIInChI=1S/C14H26BN3O5/c19-12(11-4-3-7-16-11)18-10-8-14(13(20)21,17-9-10)5-1-2-6-15(22)23/h10-11,16-17,22-23H,1-9H2,(H,18,19)(H,20,21)/t10-,11+,14-/m1/s1
InChIKeyKPODRVSPCSAVDY-UHIISALHSA-N
MW327.19 g/mol
LogP-1.32
Rot. Bonds8

About (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid

(2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 150848685) has the molecular formula C14H26BN3O5 and a molecular weight of 327.19 g/mol. Its IUPAC name is (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID150848685
Molecular FormulaC14H26BN3O5
Molecular Weight327.19 g/mol
Exact Mass327.20
IUPAC Name(2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1)[C@@H]1CCCN1
InChIInChI=1S/C14H26BN3O5/c19-12(11-4-3-7-16-11)18-10-8-14(13(20)21,17-9-10)5-1-2-6-15(22)23/h10-11,16-17,22-23H,1-9H2,(H,18,19)(H,20,21)/t10-,11+,14-/m1/s1
InChIKeyKPODRVSPCSAVDY-UHIISALHSA-N
XLogP-1.32
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.19
LogP ≤ 5-1.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid (CID 150848685) is (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid is O=C(N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1)[C@@H]1CCCN1.
What is the InChIKey of (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is KPODRVSPCSAVDY-UHIISALHSA-N. The full InChI is InChI=1S/C14H26BN3O5/c19-12(11-4-3-7-16-11)18-10-8-14(13(20)21,17-9-10)5-1-2-6-15(22)23/h10-11,16-17,22-23H,1-9H2,(H,18,19)(H,20,21)/t10-,11+,14-/m1/s1.
What are the key properties of (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid?
(2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 327.19 g/mol, XLogP of -1.32, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-boronobutyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150848685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).