methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate

C13H26BNO4 — CID 10564024

IUPACmethyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate
SMILESCCCCC(NC(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H26BNO4/c1-7-8-9-10(15-11(16)17-6)14-18-12(2,3)13(4,5)19-14/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyHWURLNSQFJFERD-UHFFFAOYSA-N
MW271.17 g/mol
LogP2.53
Rot. Bonds5

About methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate

methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate (PubChem CID 10564024) has the molecular formula C13H26BNO4 and a molecular weight of 271.17 g/mol. Its IUPAC name is methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate
PubChem CID10564024
Molecular FormulaC13H26BNO4
Molecular Weight271.17 g/mol
Exact Mass271.20
IUPAC Namemethyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate
SMILESCCCCC(NC(=O)OC)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H26BNO4/c1-7-8-9-10(15-11(16)17-6)14-18-12(2,3)13(4,5)19-14/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyHWURLNSQFJFERD-UHFFFAOYSA-N
XLogP2.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
2-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811
(2R)-2-amino-N-[(1R)-4-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920134
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
methyl N-[1-(methoxycarbonylamino)butyl]carbamate
CID 174942846
methyl N-(1-cyanooctan-4-yl)carbamate
CID 13319205
tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate
CID 175904136
(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-one
CID 46909761
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 75487151
[(2R)-3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]carbamic acid
CID 174049843

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate?
The IUPAC name of methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate (CID 10564024) is methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate.
What is the SMILES notation for methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate?
The canonical SMILES for methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate is CCCCC(NC(=O)OC)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate?
The InChIKey is HWURLNSQFJFERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BNO4/c1-7-8-9-10(15-11(16)17-6)14-18-12(2,3)13(4,5)19-14/h10H,7-9H2,1-6H3,(H,15,16).
What are the key properties of methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate?
methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate has a molecular weight of 271.17 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]carbamate is sourced from PubChem (CID 10564024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).