[3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate

C15H22N2O5 — CID 13231032

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H22N2O5/c1-10-7-11(17(20)21)5-6-13(10)14(19)22-9-12(18)8-16-15(2,3)4/h5-7,12,16,18H,8-9H2,1-4H3
InChIKeyUFDVHWZYCKEZLH-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.81
Rot. Bonds6

About [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate

[3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate (PubChem CID 13231032) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate
PubChem CID13231032
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H22N2O5/c1-10-7-11(17(20)21)5-6-13(10)14(19)22-9-12(18)8-16-15(2,3)4/h5-7,12,16,18H,8-9H2,1-4H3
InChIKeyUFDVHWZYCKEZLH-UHFFFAOYSA-N
XLogP1.81
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate (CID 13231032) is [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate is Cc1cc([N+](=O)[O-])ccc1C(=O)OCC(O)CNC(C)(C)C.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate?
The InChIKey is UFDVHWZYCKEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-10-7-11(17(20)21)5-6-13(10)14(19)22-9-12(18)8-16-15(2,3)4/h5-7,12,16,18H,8-9H2,1-4H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate?
[3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate has a molecular weight of 310.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate is sourced from PubChem (CID 13231032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).