(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide

C21H38BNO3 — CID 162697778

IUPAC(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide
SMILESCCCCC(C(N)=O)[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C21H38BNO3/c1-7-8-9-15(19(23)24)16(10-13(2)3)22-25-18-12-14-11-17(20(14,4)5)21(18,6)26-22/h13-18H,7-12H2,1-6H3,(H2,23,24)/t14-,15?,16+,17-,18+,21-/m0/s1
InChIKeyVUHJEKZIGHIVSC-ONURSHMFSA-N
MW363.35 g/mol
LogP4.42
Rot. Bonds8

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

(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide (PubChem CID 162697778) has the molecular formula C21H38BNO3 and a molecular weight of 363.35 g/mol. Its IUPAC name is (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide.

Molecular Properties

Compound Name(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide
PubChem CID162697778
Molecular FormulaC21H38BNO3
Molecular Weight363.35 g/mol
Exact Mass363.29
IUPAC Name(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide
SMILESCCCCC(C(N)=O)[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C21H38BNO3/c1-7-8-9-15(19(23)24)16(10-13(2)3)22-25-18-12-14-11-17(20(14,4)5)21(18,6)26-22/h13-18H,7-12H2,1-6H3,(H2,23,24)/t14-,15?,16+,17-,18+,21-/m0/s1
InChIKeyVUHJEKZIGHIVSC-ONURSHMFSA-N
XLogP4.42
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide with MolForge

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Related Compounds

(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 164994905
(1S)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine;2,2,2-trifluoroacetic acid
CID 118989667
[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium
CID 162021262
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 53362152
(2S)-2-amino-4-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide
CID 53362199
2,2,2-trifluoroacetic acid;(1R)-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 71773564
(2S)-5-(diaminomethylideneamino)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-(undecylamino)pentanamide
CID 90088336
(1S,2S,6R,8S)-4-(1-chloro-1-deuterio-3-methylbutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426245
N-[(2S)-2-amino-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]hexanamide;hydrochloride
CID 162324800
(2S,3R)-2-amino-3-hydroxy-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanamide
CID 59855902
(2R,3S,6S)-6-amino-3-methyl-1-phenyl-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-5-one
CID 146690208
(3R)-3-hydroxy-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanamide
CID 70323395

Frequently Asked Questions

What is the IUPAC name of (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide?
The IUPAC name of (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide (CID 162697778) is (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide.
What is the SMILES notation for (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide?
The canonical SMILES for (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide is CCCCC(C(N)=O)[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide?
The InChIKey is VUHJEKZIGHIVSC-ONURSHMFSA-N. The full InChI is InChI=1S/C21H38BNO3/c1-7-8-9-15(19(23)24)16(10-13(2)3)22-25-18-12-14-11-17(20(14,4)5)21(18,6)26-22/h13-18H,7-12H2,1-6H3,(H2,23,24)/t14-,15?,16+,17-,18+,21-/m0/s1.
What are the key properties of (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide?
(3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide has a molecular weight of 363.35 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-butyl-5-methyl-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanamide is sourced from PubChem (CID 162697778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).