tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

C15H22N2O3 — CID 155090490

IUPACtert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)10-4-5-12(16)13(8-10)17-9-11-6-7-19-11/h4-5,8,11,17H,6-7,9,16H2,1-3H3/t11-/m0/s1
InChIKeyXXEOSBFJJLTKSV-NSHDSACASA-N
MW278.35 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 155090490) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
PubChem CID155090490
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)10-4-5-12(16)13(8-10)17-9-11-6-7-19-11/h4-5,8,11,17H,6-7,9,16H2,1-3H3/t11-/m0/s1
InChIKeyXXEOSBFJJLTKSV-NSHDSACASA-N
XLogP2.42
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
tert-butyl 5-amino-6-[[(2S)-oxetan-2-yl]methylamino]pyridine-2-carboxylate
CID 155190731
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
CID 170645967
2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine
CID 170938453
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
tert-butyl 4-[2-[4-methoxycarbonyl-2-(oxetan-2-ylmethylamino)anilino]-2-oxoethyl]piperidine-1-carboxylate
CID 175442621
methyl 4-amino-3-methoxy-5-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136555
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide
CID 63360796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The IUPAC name of tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 155090490) is tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.
What is the SMILES notation for tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The canonical SMILES for tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is CC(C)(C)OC(=O)c1ccc(N)c(NC[C@@H]2CCO2)c1.
What is the InChIKey of tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The InChIKey is XXEOSBFJJLTKSV-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)10-4-5-12(16)13(8-10)17-9-11-6-7-19-11/h4-5,8,11,17H,6-7,9,16H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 155090490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).