butyl 3-carbamoylbenzoate

C12H15NO3 — CID 112725414

IUPACbutyl 3-carbamoylbenzoate
SMILESCCCCOC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C12H15NO3/c1-2-3-7-16-12(15)10-6-4-5-9(8-10)11(13)14/h4-6,8H,2-3,7H2,1H3,(H2,13,14)
InChIKeySVOKSIQWUQDUOM-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.74
Rot. Bonds5

About butyl 3-carbamoylbenzoate

butyl 3-carbamoylbenzoate (PubChem CID 112725414) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is butyl 3-carbamoylbenzoate.

Molecular Properties

Compound Namebutyl 3-carbamoylbenzoate
PubChem CID112725414
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebutyl 3-carbamoylbenzoate
SMILESCCCCOC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C12H15NO3/c1-2-3-7-16-12(15)10-6-4-5-9(8-10)11(13)14/h4-6,8H,2-3,7H2,1H3,(H2,13,14)
InChIKeySVOKSIQWUQDUOM-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
(111C)butyl benzoate
CID 11994383
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
butyl 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179722
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of butyl 3-carbamoylbenzoate?
The IUPAC name of butyl 3-carbamoylbenzoate (CID 112725414) is butyl 3-carbamoylbenzoate.
What is the SMILES notation for butyl 3-carbamoylbenzoate?
The canonical SMILES for butyl 3-carbamoylbenzoate is CCCCOC(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of butyl 3-carbamoylbenzoate?
The InChIKey is SVOKSIQWUQDUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-7-16-12(15)10-6-4-5-9(8-10)11(13)14/h4-6,8H,2-3,7H2,1H3,(H2,13,14).
What are the key properties of butyl 3-carbamoylbenzoate?
butyl 3-carbamoylbenzoate has a molecular weight of 221.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-carbamoylbenzoate is sourced from PubChem (CID 112725414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).