1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

C16H21NO3 — CID 115449901

IUPAC1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO3/c1-15(2,3)12-6-4-11(5-7-12)13(18)17-10-16(8-9-16)14(19)20/h4-7H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOTQWUXYFRUTVPX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.58
Rot. Bonds4

About 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449901) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449901
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO3/c1-15(2,3)12-6-4-11(5-7-12)13(18)17-10-16(8-9-16)14(19)20/h4-7H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOTQWUXYFRUTVPX-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541739
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312051
1-[[[4-(aminomethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433634
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435645
1-[[[4-(methylsulfanylmethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432933
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
1-[[(4-butylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445142
1-[[(5-methylfuran-3-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 114819162
1-[[[4-(methylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543852

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 115449901) is 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is CC(C)(C)c1ccc(C(=O)NCC2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OTQWUXYFRUTVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)12-6-4-11(5-7-12)13(18)17-10-16(8-9-16)14(19)20/h4-7H,8-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-tert-butylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).