methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate

C13H17NO5 — CID 108745812

IUPACmethyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
SMILESCCCCOC(=O)Nc1cccc(C(=O)OC)c1O
InChIInChI=1S/C13H17NO5/c1-3-4-8-19-13(17)14-10-7-5-6-9(11(10)15)12(16)18-2/h5-7,15H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyNBCJIZCDGINXQJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.53
Rot. Bonds5

About methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate

methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate (PubChem CID 108745812) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
PubChem CID108745812
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
SMILESCCCCOC(=O)Nc1cccc(C(=O)OC)c1O
InChIInChI=1S/C13H17NO5/c1-3-4-8-19-13(17)14-10-7-5-6-9(11(10)15)12(16)18-2/h5-7,15H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyNBCJIZCDGINXQJ-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263
methyl 3-[(4-hexoxybenzoyl)amino]-2-hydroxybenzoate
CID 108768094
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
CID 70472077
hexyl N-(3-chloro-2-hydroxyphenyl)carbamate
CID 69009032
methyl 2-(hexoxycarbonylamino)-5-hydroxybenzoate
CID 139715304
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 108745791
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
methyl 2-hydroxy-3-[(2-phenylacetyl)amino]benzoate
CID 108768071

Frequently Asked Questions

What is the IUPAC name of methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate?
The IUPAC name of methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate (CID 108745812) is methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate?
The canonical SMILES for methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate is CCCCOC(=O)Nc1cccc(C(=O)OC)c1O.
What is the InChIKey of methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate?
The InChIKey is NBCJIZCDGINXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-4-8-19-13(17)14-10-7-5-6-9(11(10)15)12(16)18-2/h5-7,15H,3-4,8H2,1-2H3,(H,14,17).
What are the key properties of methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate?
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate has a molecular weight of 267.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate is sourced from PubChem (CID 108745812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).