N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid

C7H16B2N2O3 — CID 59671666

IUPACN-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@]1(C=O)CCN(B(C)O)C1
InChIInChI=1S/C7H16B2N2O3/c1-8(13)10-7(6-12)3-4-11(5-7)9(2)14/h6,10,13-14H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyLTHYVZARGPRALR-SSDOTTSWSA-N
MW197.84 g/mol
LogP-1.56
Rot. Bonds4

About N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid

N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid (PubChem CID 59671666) has the molecular formula C7H16B2N2O3 and a molecular weight of 197.84 g/mol. Its IUPAC name is N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid
PubChem CID59671666
Molecular FormulaC7H16B2N2O3
Molecular Weight197.84 g/mol
Exact Mass198.13
IUPAC NameN-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@]1(C=O)CCN(B(C)O)C1
InChIInChI=1S/C7H16B2N2O3/c1-8(13)10-7(6-12)3-4-11(5-7)9(2)14/h6,10,13-14H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyLTHYVZARGPRALR-SSDOTTSWSA-N
XLogP-1.56
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.84
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid
CID 91503454

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
The IUPAC name of N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid (CID 59671666) is N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
The canonical SMILES for N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid is CB(O)N[C@]1(C=O)CCN(B(C)O)C1.
What is the InChIKey of N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
The InChIKey is LTHYVZARGPRALR-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H16B2N2O3/c1-8(13)10-7(6-12)3-4-11(5-7)9(2)14/h6,10,13-14H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid has a molecular weight of 197.84 g/mol, XLogP of -1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid is sourced from PubChem (CID 59671666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).