N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide

C17H32BNO4 — CID 174021890

IUPACN-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCCCCC2CC(CCC1)OB(O)O2
InChIInChI=1S/C17H32BNO4/c1-13(2)11-17(20)19-14-7-4-3-5-9-15-12-16(10-6-8-14)23-18(21)22-15/h13-16,21H,3-12H2,1-2H3,(H,19,20)
InChIKeyJRFFTUPQRQDSSL-UHFFFAOYSA-N
MW325.26 g/mol
LogP2.80
Rot. Bonds3

About N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide

N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide (PubChem CID 174021890) has the molecular formula C17H32BNO4 and a molecular weight of 325.26 g/mol. Its IUPAC name is N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide
PubChem CID174021890
Molecular FormulaC17H32BNO4
Molecular Weight325.26 g/mol
Exact Mass325.24
IUPAC NameN-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCCCCC2CC(CCC1)OB(O)O2
InChIInChI=1S/C17H32BNO4/c1-13(2)11-17(20)19-14-7-4-3-5-9-15-12-16(10-6-8-14)23-18(21)22-15/h13-16,21H,3-12H2,1-2H3,(H,19,20)
InChIKeyJRFFTUPQRQDSSL-UHFFFAOYSA-N
XLogP2.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-methylbutanamide;methane
CID 161464891
N'-cyclohexyl-3-methylbutanehydrazide
CID 22613406
(3S)-3-amino-N-cyclobutylbutanamide
CID 94423965
4-amino-N-cyclohexyl-3-methylbutanamide
CID 81070976
(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 58938741
4-amino-N-cyclobutyl-3-methylbutanamide
CID 81086885
5-(cyclobutylamino)-3-methyl-5-oxopentanoic acid
CID 62965613
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
3-methyl-N-[(3R)-oxolan-3-yl]butanamide
CID 176873242
N-cyclooctylpropanamide
CID 3387497
N-cyclodecylpropanamide
CID 122483649
N-cyclododecylpropanamide
CID 2784600

Frequently Asked Questions

What is the IUPAC name of N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide?
The IUPAC name of N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide (CID 174021890) is N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide.
What is the SMILES notation for N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide?
The canonical SMILES for N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide is CC(C)CC(=O)NC1CCCCCC2CC(CCC1)OB(O)O2.
What is the InChIKey of N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide?
The InChIKey is JRFFTUPQRQDSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BNO4/c1-13(2)11-17(20)19-14-7-4-3-5-9-15-12-16(10-6-8-14)23-18(21)22-15/h13-16,21H,3-12H2,1-2H3,(H,19,20).
What are the key properties of N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide?
N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide has a molecular weight of 325.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13-hydroxy-12,14-dioxa-13-borabicyclo[9.3.1]pentadecan-5-yl)-3-methylbutanamide is sourced from PubChem (CID 174021890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).