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

C9H22B2N2O3 — CID 91503454

IUPACethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@]1(C=O)CCN(B(C)O)C1.CC
InChIInChI=1S/C7H16B2N2O3.C2H6/c1-8(13)10-7(6-12)3-4-11(5-7)9(2)14;1-2/h6,10,13-14H,3-5H2,1-2H3;1-2H3/t7-;/m1./s1
InChIKeyTXGGUNXYEDGZKO-OGFXRTJISA-N
MW227.91 g/mol
LogP-0.53
Rot. Bonds4

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

ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid (PubChem CID 91503454) has the molecular formula C9H22B2N2O3 and a molecular weight of 227.91 g/mol. Its IUPAC name is ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid.

Molecular Properties

Compound Nameethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid
PubChem CID91503454
Molecular FormulaC9H22B2N2O3
Molecular Weight227.91 g/mol
Exact Mass228.18
IUPAC Nameethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@]1(C=O)CCN(B(C)O)C1.CC
InChIInChI=1S/C7H16B2N2O3.C2H6/c1-8(13)10-7(6-12)3-4-11(5-7)9(2)14;1-2/h6,10,13-14H,3-5H2,1-2H3;1-2H3/t7-;/m1./s1
InChIKeyTXGGUNXYEDGZKO-OGFXRTJISA-N
XLogP-0.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.91
LogP ≤ 5-0.53
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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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
The IUPAC name of ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid (CID 91503454) is ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid.
What is the SMILES notation for ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
The InChIKey is TXGGUNXYEDGZKO-OGFXRTJISA-N. The full InChI is InChI=1S/C7H16B2N2O3.C2H6/c1-8(13)10-7(6-12)3-4-11(5-7)9(2)14;1-2/h6,10,13-14H,3-5H2,1-2H3;1-2H3/t7-;/m1./s1.
What are the key properties of ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid?
ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid has a molecular weight of 227.91 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3R)-3-formyl-1-[hydroxy(methyl)boranyl]pyrrolidin-3-yl]-methylboronamidic acid is sourced from PubChem (CID 91503454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).