(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one

C27H42BNO4 — CID 158956715

IUPAC(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@H]1B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C27H42BNO4/c1-16(26-11-17-8-18(12-26)14-27(31,13-17)15-26)23(30)29-7-5-6-22(29)28-32-21-10-19-9-20(24(19,2)3)25(21,4)33-28/h16-22,31H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21-,22+,25+,26?,27?/m1/s1
InChIKeyBGAZBOXKAJFJAA-RMGPDAKJSA-N
MW455.45 g/mol
LogP4.21
Rot. Bonds3

About (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one

(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 158956715) has the molecular formula C27H42BNO4 and a molecular weight of 455.45 g/mol. Its IUPAC name is (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID158956715
Molecular FormulaC27H42BNO4
Molecular Weight455.45 g/mol
Exact Mass455.32
IUPAC Name(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCC[C@H]1B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C27H42BNO4/c1-16(26-11-17-8-18(12-26)14-27(31,13-17)15-26)23(30)29-7-5-6-22(29)28-32-21-10-19-9-20(24(19,2)3)25(21,4)33-28/h16-22,31H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21-,22+,25+,26?,27?/m1/s1
InChIKeyBGAZBOXKAJFJAA-RMGPDAKJSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one 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-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
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
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
(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 102243641
tert-butyl N-[(2S)-6-(4-aminobutanoylamino)-1-oxo-1-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]hexan-2-yl]carbamate
CID 174091494
benzyl 3-[[2-oxo-2-[(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]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate
CID 70293155
6-[bis(pyridin-2-ylmethyl)amino]-N-[2-oxo-2-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]hexanamide
CID 70894747
(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 163417828
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one (CID 158956715) is (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one is C[C@H](C(=O)N1CCC[C@H]1B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BGAZBOXKAJFJAA-RMGPDAKJSA-N. The full InChI is InChI=1S/C27H42BNO4/c1-16(26-11-17-8-18(12-26)14-27(31,13-17)15-26)23(30)29-7-5-6-22(29)28-32-21-10-19-9-20(24(19,2)3)25(21,4)33-28/h16-22,31H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21-,22+,25+,26?,27?/m1/s1.
What are the key properties of (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one?
(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 455.45 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 158956715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).