methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate

C16H23NO2 — CID 103561438

IUPACmethyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CC(C(C)C)C2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-10(2)13-8-14(9-13)17-15-6-5-12(7-11(15)3)16(18)19-4/h5-7,10,13-14,17H,8-9H2,1-4H3
InChIKeyXDBCSLUSWVEDSE-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate

methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate (PubChem CID 103561438) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
PubChem CID103561438
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CC(C(C)C)C2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-10(2)13-8-14(9-13)17-15-6-5-12(7-11(15)3)16(18)19-4/h5-7,10,13-14,17H,8-9H2,1-4H3
InChIKeyXDBCSLUSWVEDSE-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
N,3-dimethyl-4-[(3-propan-2-ylcyclobutyl)amino]benzamide
CID 103561516
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
methyl 4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-3-methylbenzoate
CID 112633637
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126
N-[2-methyl-4-[(3-propan-2-ylcyclobutyl)amino]phenyl]acetamide
CID 103561080
3-methyl-4-[(3-methylcyclobutyl)amino]benzamide
CID 103561285
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
3-methyl-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzoic acid
CID 65471841

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate (CID 103561438) is methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate is COC(=O)c1ccc(NC2CC(C(C)C)C2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate?
The InChIKey is XDBCSLUSWVEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10(2)13-8-14(9-13)17-15-6-5-12(7-11(15)3)16(18)19-4/h5-7,10,13-14,17H,8-9H2,1-4H3.
What are the key properties of methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate?
methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate is sourced from PubChem (CID 103561438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).