tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C19H34IN3O7 — CID 142913940

IUPACtert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCC(CCCCO)NC(=O)OC(C)(C)C.CI.COC(=O)c1nc[nH]c(=O)c1O
InChIInChI=1S/C12H25NO3.C6H6N2O4.CH3I/c1-5-10(8-6-7-9-14)13-11(15)16-12(2,3)4;1-12-6(11)3-4(9)5(10)8-2-7-3;1-2/h10,14H,5-9H2,1-4H3,(H,13,15);2,9H,1H3,(H,7,8,10);1H3
InChIKeyVVKZJDKUIFBBLR-UHFFFAOYSA-N
MW543.40 g/mol
LogP2.77
Rot. Bonds7

About tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 142913940) has the molecular formula C19H34IN3O7 and a molecular weight of 543.40 g/mol. Its IUPAC name is tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID142913940
Molecular FormulaC19H34IN3O7
Molecular Weight543.40 g/mol
Exact Mass543.14
IUPAC Nametert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCC(CCCCO)NC(=O)OC(C)(C)C.CI.COC(=O)c1nc[nH]c(=O)c1O
InChIInChI=1S/C12H25NO3.C6H6N2O4.CH3I/c1-5-10(8-6-7-9-14)13-11(15)16-12(2,3)4;1-12-6(11)3-4(9)5(10)8-2-7-3;1-2/h10,14H,5-9H2,1-4H3,(H,13,15);2,9H,1H3,(H,7,8,10);1H3
InChIKeyVVKZJDKUIFBBLR-UHFFFAOYSA-N
XLogP2.77
TPSA150.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-hydroxy-2-[5-hydroxy-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136085212
tert-butyl N-(6-hydroxyhexan-2-yl)carbamate;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 142913917
methyl 5-hydroxy-2-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 142913981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 142913940) is tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is CCC(CCCCO)NC(=O)OC(C)(C)C.CI.COC(=O)c1nc[nH]c(=O)c1O.
What is the InChIKey of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is VVKZJDKUIFBBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3.C6H6N2O4.CH3I/c1-5-10(8-6-7-9-14)13-11(15)16-12(2,3)4;1-12-6(11)3-4(9)5(10)8-2-7-3;1-2/h10,14H,5-9H2,1-4H3,(H,13,15);2,9H,1H3,(H,7,8,10);1H3.
What are the key properties of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 543.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 142913940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).