(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one

C20H35BN2O3 — CID 10570614

IUPAC(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIInChI=1S/C20H35BN2O3/c1-18(2,3)15(22)17(24)23-9-7-8-14(23)21-25-16-13-10-12(19(13,4)5)11-20(16,6)26-21/h12-16H,7-11,22H2,1-6H3/t12-,13+,14+,15-,16-,20+/m1/s1
InChIKeyVDTFKHITODKRTL-WRHJPHHQSA-N
MW362.32 g/mol
LogP2.62
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 10570614) has the molecular formula C20H35BN2O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID10570614
Molecular FormulaC20H35BN2O3
Molecular Weight362.32 g/mol
Exact Mass362.27
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIInChI=1S/C20H35BN2O3/c1-18(2,3)15(22)17(24)23-9-7-8-14(23)21-25-16-13-10-12(19(13,4)5)11-20(16,6)26-21/h12-16H,7-11,22H2,1-6H3/t12-,13+,14+,15-,16-,20+/m1/s1
InChIKeyVDTFKHITODKRTL-WRHJPHHQSA-N
XLogP2.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 89079146
prop-1-en-2-yl N-[1-cyclohexyl-2-oxo-2-[[1-oxo-1-[[1-oxo-1-[2-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]amino]propan-2-yl]amino]ethyl]carbamate
CID 89054483
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
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 68920514
(2S)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 61165533
2-[1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]acetic acid
CID 103929702
1-(2-amino-3,3-dimethylbutanoyl)piperidine-2-carboxamide
CID 76894481
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-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
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 (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one (CID 10570614) is (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is VDTFKHITODKRTL-WRHJPHHQSA-N. The full InChI is InChI=1S/C20H35BN2O3/c1-18(2,3)15(22)17(24)23-9-7-8-14(23)21-25-16-13-10-12(19(13,4)5)11-20(16,6)26-21/h12-16H,7-11,22H2,1-6H3/t12-,13+,14+,15-,16-,20+/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 362.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 10570614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).