[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid

C11H22BN2O3+ — CID 59074647

IUPAC[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
SMILES[CH2+]COC(=O)[C@H]1CN(B(C)O)C[C@@H]1NC(C)C
InChIInChI=1S/C11H22BN2O3/c1-5-17-11(15)9-6-14(12(4)16)7-10(9)13-8(2)3/h8-10,13,16H,1,5-7H2,2-4H3/q+1/t9-,10-/m0/s1
InChIKeyZCVBTVQLJZZJPS-UWVGGRQHSA-N
MW241.12 g/mol
LogP-0.23
Rot. Bonds5

About [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid

[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 59074647) has the molecular formula C11H22BN2O3+ and a molecular weight of 241.12 g/mol. Its IUPAC name is [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
PubChem CID59074647
Molecular FormulaC11H22BN2O3+
Molecular Weight241.12 g/mol
Exact Mass241.17
IUPAC Name[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid
SMILES[CH2+]COC(=O)[C@H]1CN(B(C)O)C[C@@H]1NC(C)C
InChIInChI=1S/C11H22BN2O3/c1-5-17-11(15)9-6-14(12(4)16)7-10(9)13-8(2)3/h8-10,13,16H,1,5-7H2,2-4H3/q+1/t9-,10-/m0/s1
InChIKeyZCVBTVQLJZZJPS-UWVGGRQHSA-N
XLogP-0.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid (CID 59074647) is [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid is [CH2+]COC(=O)[C@H]1CN(B(C)O)C[C@@H]1NC(C)C.
What is the InChIKey of [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is ZCVBTVQLJZZJPS-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22BN2O3/c1-5-17-11(15)9-6-14(12(4)16)7-10(9)13-8(2)3/h8-10,13,16H,1,5-7H2,2-4H3/q+1/t9-,10-/m0/s1.
What are the key properties of [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid?
[(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 241.12 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethoxycarbonyl-4-(propan-2-ylamino)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59074647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).