methyl 2-[[(2R)-octan-2-yl]amino]benzoate

C16H25NO2 — CID 93257053

IUPACmethyl 2-[[(2R)-octan-2-yl]amino]benzoate
SMILESCCCCCC[C@@H](C)Nc1ccccc1C(=O)OC
InChIInChI=1S/C16H25NO2/c1-4-5-6-7-10-13(2)17-15-12-9-8-11-14(15)16(18)19-3/h8-9,11-13,17H,4-7,10H2,1-3H3/t13-/m1/s1
InChIKeyQIJGXJLQNKTUQY-CYBMUJFWSA-N
MW263.38 g/mol
LogP4.24
Rot. Bonds8

About methyl 2-[[(2R)-octan-2-yl]amino]benzoate

methyl 2-[[(2R)-octan-2-yl]amino]benzoate (PubChem CID 93257053) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-[[(2R)-octan-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-octan-2-yl]amino]benzoate
PubChem CID93257053
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-[[(2R)-octan-2-yl]amino]benzoate
SMILESCCCCCC[C@@H](C)Nc1ccccc1C(=O)OC
InChIInChI=1S/C16H25NO2/c1-4-5-6-7-10-13(2)17-15-12-9-8-11-14(15)16(18)19-3/h8-9,11-13,17H,4-7,10H2,1-3H3/t13-/m1/s1
InChIKeyQIJGXJLQNKTUQY-CYBMUJFWSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
methyl 2-(2-methyldecylamino)benzoate
CID 3023984
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
2-[2-(octan-2-ylamino)phenyl]acetamide
CID 43738518
N,2-dimethyl-3-(nonan-2-ylamino)benzamide
CID 43734562
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
methyl 2-[(4-methoxy-4-methylpentan-2-yl)amino]benzoate
CID 43321970
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-octan-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[(2R)-octan-2-yl]amino]benzoate (CID 93257053) is methyl 2-[[(2R)-octan-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2R)-octan-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2R)-octan-2-yl]amino]benzoate is CCCCCC[C@@H](C)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(2R)-octan-2-yl]amino]benzoate?
The InChIKey is QIJGXJLQNKTUQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-5-6-7-10-13(2)17-15-12-9-8-11-14(15)16(18)19-3/h8-9,11-13,17H,4-7,10H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl 2-[[(2R)-octan-2-yl]amino]benzoate?
methyl 2-[[(2R)-octan-2-yl]amino]benzoate has a molecular weight of 263.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-octan-2-yl]amino]benzoate is sourced from PubChem (CID 93257053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).