4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid

C17H24N2O3 — CID 122015420

IUPAC4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)C1CC(NC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)13-8-14(9-13)19-16(22)18-10-11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyVCIPDCITQAOAJD-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.01
Rot. Bonds4

About 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid

4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122015420) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
PubChem CID122015420
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)C1CC(NC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)13-8-14(9-13)19-16(22)18-10-11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyVCIPDCITQAOAJD-UHFFFAOYSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122016114
4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122015845
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122010133
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[(cyclooctylcarbamoylamino)methyl]-N,N-dimethylbenzamide
CID 86992768
4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122005360
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid (CID 122015420) is 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid is CC(C)(C)C1CC(NC(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is VCIPDCITQAOAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)13-8-14(9-13)19-16(22)18-10-11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid?
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122015420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).