methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate

C12H15NO3 — CID 169084059

IUPACmethyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NC[C@@H]1CCO1
InChIInChI=1S/C12H15NO3/c1-15-12(14)10-4-2-3-5-11(10)13-8-9-6-7-16-9/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1
InChIKeyLEZKCNFSABPCMQ-VIFPVBQESA-N
MW221.26 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 169084059) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
PubChem CID169084059
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccccc1NC[C@@H]1CCO1
InChIInChI=1S/C12H15NO3/c1-15-12(14)10-4-2-3-5-11(10)13-8-9-6-7-16-9/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1
InChIKeyLEZKCNFSABPCMQ-VIFPVBQESA-N
XLogP1.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112870128
methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112944658
methyl 2-[[2-(oxolan-2-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109300827
methyl 2-[[2-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109133582
methyl 2-methoxy-5-(oxetan-2-ylmethylamino)benzoate
CID 175531928
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 4-amino-2-fluoro-3-(oxetan-2-ylmethylamino)benzoate
CID 175243060
methyl 4-amino-2-fluoro-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155095941
methyl 2-[2-(oxan-3-yl)ethylamino]benzoate
CID 118058964
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The IUPAC name of methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 169084059) is methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate is COC(=O)c1ccccc1NC[C@@H]1CCO1.
What is the InChIKey of methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The InChIKey is LEZKCNFSABPCMQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-12(14)10-4-2-3-5-11(10)13-8-9-6-7-16-9/h2-5,9,13H,6-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate?
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 221.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 169084059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).