[3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate

C14H21NO4 — CID 10378290

IUPAC[3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1cccc(O)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)15-8-12(17)9-19-13(18)10-5-4-6-11(16)7-10/h4-7,12,15-17H,8-9H2,1-3H3
InChIKeyNCKNCFQSDZSVNH-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.30
Rot. Bonds5

About [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate

[3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate (PubChem CID 10378290) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate
PubChem CID10378290
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name[3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate
SMILESCC(C)(C)NCC(O)COC(=O)c1cccc(O)c1
InChIInChI=1S/C14H21NO4/c1-14(2,3)15-8-12(17)9-19-13(18)10-5-4-6-11(16)7-10/h4-7,12,15-17H,8-9H2,1-3H3
InChIKeyNCKNCFQSDZSVNH-UHFFFAOYSA-N
XLogP1.30
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate?
The IUPAC name of [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate (CID 10378290) is [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate.
What is the SMILES notation for [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate?
The canonical SMILES for [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate is CC(C)(C)NCC(O)COC(=O)c1cccc(O)c1.
What is the InChIKey of [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate?
The InChIKey is NCKNCFQSDZSVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)15-8-12(17)9-19-13(18)10-5-4-6-11(16)7-10/h4-7,12,15-17H,8-9H2,1-3H3.
What are the key properties of [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate?
[3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate has a molecular weight of 267.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tert-butylamino)-2-hydroxypropyl] 3-hydroxybenzoate is sourced from PubChem (CID 10378290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).