methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate

C13H15NO4 — CID 54966436

IUPACmethyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
SMILESCOC(=O)Nc1cc(C#CCCO)ccc1OC
InChIInChI=1S/C13H15NO4/c1-17-12-7-6-10(5-3-4-8-15)9-11(12)14-13(16)18-2/h6-7,9,15H,4,8H2,1-2H3,(H,14,16)
InChIKeySKGOYVHAIRKDRR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.61
Rot. Bonds3

About methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate

methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate (PubChem CID 54966436) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
PubChem CID54966436
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
SMILESCOC(=O)Nc1cc(C#CCCO)ccc1OC
InChIInChI=1S/C13H15NO4/c1-17-12-7-6-10(5-3-4-8-15)9-11(12)14-13(16)18-2/h6-7,9,15H,4,8H2,1-2H3,(H,14,16)
InChIKeySKGOYVHAIRKDRR-UHFFFAOYSA-N
XLogP1.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021843
1-cyclopropyl-3-[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]urea
CID 62700814
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
N-[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]-3-methylpentanamide
CID 114875807
N-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021923
2-hydroxyethyl N-(5-bromo-2-methoxyphenyl)carbamate
CID 79349776
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
3-[4-methoxy-3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811863
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416
N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
CID 115408389

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate?
The IUPAC name of methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate (CID 54966436) is methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate.
What is the SMILES notation for methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate?
The canonical SMILES for methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate is COC(=O)Nc1cc(C#CCCO)ccc1OC.
What is the InChIKey of methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate?
The InChIKey is SKGOYVHAIRKDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-12-7-6-10(5-3-4-8-15)9-11(12)14-13(16)18-2/h6-7,9,15H,4,8H2,1-2H3,(H,14,16).
What are the key properties of methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate?
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate has a molecular weight of 249.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate is sourced from PubChem (CID 54966436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).