benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate

C18H17NO3 — CID 21477100

IUPACbenzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
SMILESNc1ccc(C(=O)C2CC2)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H17NO3/c19-14-8-9-15(17(20)13-6-7-13)16(10-14)18(21)22-11-12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11,19H2
InChIKeyNBJYFCCPGYIGJH-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.22
Rot. Bonds5

About benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate

benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate (PubChem CID 21477100) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate.

Molecular Properties

Compound Namebenzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
PubChem CID21477100
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namebenzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
SMILESNc1ccc(C(=O)C2CC2)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H17NO3/c19-14-8-9-15(17(20)13-6-7-13)16(10-14)18(21)22-11-12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11,19H2
InChIKeyNBJYFCCPGYIGJH-UHFFFAOYSA-N
XLogP3.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
4-amino-N-cyclopentyl-2-phenylmethoxybenzamide
CID 146035949
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61308860
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
benzyl 3-aminobenzoate;methanol
CID 142867139

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate?
The IUPAC name of benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate (CID 21477100) is benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate.
What is the SMILES notation for benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate?
The canonical SMILES for benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate is Nc1ccc(C(=O)C2CC2)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate?
The InChIKey is NBJYFCCPGYIGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c19-14-8-9-15(17(20)13-6-7-13)16(10-14)18(21)22-11-12-4-2-1-3-5-12/h1-5,8-10,13H,6-7,11,19H2.
What are the key properties of benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate?
benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate is sourced from PubChem (CID 21477100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).