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

C19H33BN2O3 — CID 10020632

IUPAC(2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C19H33BN2O3/c1-11(2)16(21)17(23)22-8-6-7-15(22)20-24-14-10-12-9-13(18(12,3)4)19(14,5)25-20/h11-16H,6-10,21H2,1-5H3/t12-,13-,14+,15-,16-,19-/m0/s1
InChIKeyGITITXQGIADLJY-KHWYTQFPSA-N
MW348.30 g/mol
LogP2.23
Rot. Bonds3

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

(2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 10020632) has the molecular formula C19H33BN2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-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-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID10020632
Molecular FormulaC19H33BN2O3
Molecular Weight348.30 g/mol
Exact Mass348.26
IUPAC Name(2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C19H33BN2O3/c1-11(2)16(21)17(23)22-8-6-7-15(22)20-24-14-10-12-9-13(18(12,3)4)19(14,5)25-20/h11-16H,6-10,21H2,1-5H3/t12-,13-,14+,15-,16-,19-/m0/s1
InChIKeyGITITXQGIADLJY-KHWYTQFPSA-N
XLogP2.23
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.23
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-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-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-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one (CID 10020632) is (2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-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-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-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-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is GITITXQGIADLJY-KHWYTQFPSA-N. The full InChI is InChI=1S/C19H33BN2O3/c1-11(2)16(21)17(23)22-8-6-7-15(22)20-24-14-10-12-9-13(18(12,3)4)19(14,5)25-20/h11-16H,6-10,21H2,1-5H3/t12-,13-,14+,15-,16-,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-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 348.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-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 10020632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).