methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate

C15H21FN2O3 — CID 60849582

IUPACmethyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CCNC(C)(C)C)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-15(2,3)17-8-7-13(19)18-10-5-6-12(16)11(9-10)14(20)21-4/h5-6,9,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyZHBTWVITLQJLEL-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.33
Rot. Bonds5

About methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate

methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate (PubChem CID 60849582) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
PubChem CID60849582
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Namemethyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CCNC(C)(C)C)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-15(2,3)17-8-7-13(19)18-10-5-6-12(16)11(9-10)14(20)21-4/h5-6,9,17H,7-8H2,1-4H3,(H,18,19)
InChIKeyZHBTWVITLQJLEL-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
3-(tert-butylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]propanamide
CID 61229798
methyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-2-fluorobenzoate
CID 34505734
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
N-(4-bromo-3-methoxyphenyl)-3-(tert-butylamino)propanamide
CID 82867959
methyl 5-[(2-chloro-2-fluoroacetyl)amino]-2-fluorobenzoate
CID 166427679
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoate
CID 79286322
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474
N-(6-bromonaphthalen-2-yl)-3-(tert-butylamino)propanamide
CID 81266206
N-(5-bromo-2-fluorophenyl)-3-(tert-butylamino)propanamide
CID 60850786

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate (CID 60849582) is methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate is COC(=O)c1cc(NC(=O)CCNC(C)(C)C)ccc1F.
What is the InChIKey of methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate?
The InChIKey is ZHBTWVITLQJLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-15(2,3)17-8-7-13(19)18-10-5-6-12(16)11(9-10)14(20)21-4/h5-6,9,17H,7-8H2,1-4H3,(H,18,19).
What are the key properties of methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate?
methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate has a molecular weight of 296.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(tert-butylamino)propanoylamino]-2-fluorobenzoate is sourced from PubChem (CID 60849582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).