[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid

C17H20BNO4 — CID 59645161

IUPAC[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cccc3ccccc23)CN1B(C)O
InChIInChI=1S/C17H20BNO4/c1-18(21)19-11-13(10-15(19)17(20)22-2)23-16-9-5-7-12-6-3-4-8-14(12)16/h3-9,13,15,21H,10-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyNQWXYTDPEBSYBR-HIFRSBDPSA-N
MW313.16 g/mol
LogP1.94
Rot. Bonds4

About [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid

[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid (PubChem CID 59645161) has the molecular formula C17H20BNO4 and a molecular weight of 313.16 g/mol. Its IUPAC name is [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid
PubChem CID59645161
Molecular FormulaC17H20BNO4
Molecular Weight313.16 g/mol
Exact Mass313.15
IUPAC Name[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2cccc3ccccc23)CN1B(C)O
InChIInChI=1S/C17H20BNO4/c1-18(21)19-11-13(10-15(19)17(20)22-2)23-16-9-5-7-12-6-3-4-8-14(12)16/h3-9,13,15,21H,10-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyNQWXYTDPEBSYBR-HIFRSBDPSA-N
XLogP1.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid (CID 59645161) is [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid is COC(=O)[C@@H]1C[C@@H](Oc2cccc3ccccc23)CN1B(C)O.
What is the InChIKey of [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid?
The InChIKey is NQWXYTDPEBSYBR-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H20BNO4/c1-18(21)19-11-13(10-15(19)17(20)22-2)23-16-9-5-7-12-6-3-4-8-14(12)16/h3-9,13,15,21H,10-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid?
[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid has a molecular weight of 313.16 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-yloxypyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59645161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).