N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane

C11H25BN2O2 — CID 91135814

IUPACN-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane
SMILESCB(O)N(C)C1(C)CC(C)(C)NC1=O.CC
InChIInChI=1S/C9H19BN2O2.C2H6/c1-8(2)6-9(3,7(13)11-8)12(5)10(4)14;1-2/h14H,6H2,1-5H3,(H,11,13);1-2H3
InChIKeySMNLMNDNVYCZLS-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.11
Rot. Bonds2

About N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane

N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane (PubChem CID 91135814) has the molecular formula C11H25BN2O2 and a molecular weight of 228.14 g/mol. Its IUPAC name is N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane.

Molecular Properties

Compound NameN-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane
PubChem CID91135814
Molecular FormulaC11H25BN2O2
Molecular Weight228.14 g/mol
Exact Mass228.20
IUPAC NameN-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane
SMILESCB(O)N(C)C1(C)CC(C)(C)NC1=O.CC
InChIInChI=1S/C9H19BN2O2.C2H6/c1-8(2)6-9(3,7(13)11-8)12(5)10(4)14;1-2/h14H,6H2,1-5H3,(H,11,13);1-2H3
InChIKeySMNLMNDNVYCZLS-UHFFFAOYSA-N
XLogP1.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane?
The IUPAC name of N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane (CID 91135814) is N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane.
What is the SMILES notation for N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane?
The canonical SMILES for N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane is CB(O)N(C)C1(C)CC(C)(C)NC1=O.CC.
What is the InChIKey of N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane?
The InChIKey is SMNLMNDNVYCZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BN2O2.C2H6/c1-8(2)6-9(3,7(13)11-8)12(5)10(4)14;1-2/h14H,6H2,1-5H3,(H,11,13);1-2H3.
What are the key properties of N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane?
N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane has a molecular weight of 228.14 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dimethyl-N-(3,5,5-trimethyl-2-oxopyrrolidin-3-yl)boronamidic acid;ethane is sourced from PubChem (CID 91135814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).