[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid

C9H18BNO3 — CID 59091270

IUPAC[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1CN(B(C)O)C[C@H]1C
InChIInChI=1S/C9H18BNO3/c1-4-14-9(12)8-6-11(10(3)13)5-7(8)2/h7-8,13H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyUXLDGGZRKDUKFK-HTQZYQBOSA-N
MW199.06 g/mol
LogP0.23
Rot. Bonds3

About [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid

[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid (PubChem CID 59091270) has the molecular formula C9H18BNO3 and a molecular weight of 199.06 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid
PubChem CID59091270
Molecular FormulaC9H18BNO3
Molecular Weight199.06 g/mol
Exact Mass199.14
IUPAC Name[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1CN(B(C)O)C[C@H]1C
InChIInChI=1S/C9H18BNO3/c1-4-14-9(12)8-6-11(10(3)13)5-7(8)2/h7-8,13H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKeyUXLDGGZRKDUKFK-HTQZYQBOSA-N
XLogP0.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.06
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
CID 59091298
[(3S,4S)-3-ethoxycarbonyl-4-[[(1S)-1-phenylethyl]amino]pyrrolidin-1-yl]-methylborinic acid
CID 91490093
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl 6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 70577498
ethyl 4-ethyl-1-oxidopyrrolidine-3-carboxylate
CID 88508126
[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
CID 59074647
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
ethyl (3S,4R)-3-methylpiperidine-4-carboxylate
CID 27282207
ethyl (3S,4S)-3-methylpiperidine-4-carboxylate
CID 27282210

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid (CID 59091270) is [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid is CCOC(=O)[C@@H]1CN(B(C)O)C[C@H]1C.
What is the InChIKey of [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid?
The InChIKey is UXLDGGZRKDUKFK-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18BNO3/c1-4-14-9(12)8-6-11(10(3)13)5-7(8)2/h7-8,13H,4-6H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid?
[(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid has a molecular weight of 199.06 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxycarbonyl-4-methylpyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59091270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).