2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone

C15H25BN2O3 — CID 143965806

IUPAC2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC1(C)C2CC3OB(C4CCCN4C(=O)CN)OC3C1C2
InChIInChI=1S/C15H25BN2O3/c1-15(2)9-6-10(15)14-11(7-9)20-16(21-14)12-4-3-5-18(12)13(19)8-17/h9-12,14H,3-8,17H2,1-2H3
InChIKeyIOZSUYPSEBYUAC-UHFFFAOYSA-N
MW292.19 g/mol
LogP0.81
Rot. Bonds2

About 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone

2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 143965806) has the molecular formula C15H25BN2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID143965806
Molecular FormulaC15H25BN2O3
Molecular Weight292.19 g/mol
Exact Mass292.20
IUPAC Name2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone
SMILESCC1(C)C2CC3OB(C4CCCN4C(=O)CN)OC3C1C2
InChIInChI=1S/C15H25BN2O3/c1-15(2)9-6-10(15)14-11(7-9)20-16(21-14)12-4-3-5-18(12)13(19)8-17/h9-12,14H,3-8,17H2,1-2H3
InChIKeyIOZSUYPSEBYUAC-UHFFFAOYSA-N
XLogP0.81
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
2-amino-1-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894746
2-amino-1-[2-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59282806
2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59273553
2-methylpropyl (2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 10472987
1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 159519942
tert-butyl (2S)-2-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 10526706
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
1-(2-acetylpyrrolidin-1-yl)-2-aminoethanone;ethane
CID 166119423
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
tert-butyl (2S)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 11002575

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone (CID 143965806) is 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone is CC1(C)C2CC3OB(C4CCCN4C(=O)CN)OC3C1C2.
What is the InChIKey of 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is IOZSUYPSEBYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O3/c1-15(2)9-6-10(15)14-11(7-9)20-16(21-14)12-4-3-5-18(12)13(19)8-17/h9-12,14H,3-8,17H2,1-2H3.
What are the key properties of 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone?
2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 292.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143965806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).