benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate

C20H26N2O4 — CID 15574706

IUPACbenzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate
SMILESCC(C)(C)NCC(O)COc1ccc(C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)22-11-16(23)14-25-17-9-10-18(21-12-17)19(24)26-13-15-7-5-4-6-8-15/h4-10,12,16,22-23H,11,13-14H2,1-3H3
InChIKeyCGFQKELSOGSICI-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.57
Rot. Bonds8

About benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate

benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate (PubChem CID 15574706) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate
PubChem CID15574706
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namebenzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate
SMILESCC(C)(C)NCC(O)COc1ccc(C(=O)OCc2ccccc2)nc1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)22-11-16(23)14-25-17-9-10-18(21-12-17)19(24)26-13-15-7-5-4-6-8-15/h4-10,12,16,22-23H,11,13-14H2,1-3H3
InChIKeyCGFQKELSOGSICI-UHFFFAOYSA-N
XLogP2.57
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
benzyl N-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate?
The IUPAC name of benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate (CID 15574706) is benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate?
The canonical SMILES for benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate is CC(C)(C)NCC(O)COc1ccc(C(=O)OCc2ccccc2)nc1.
What is the InChIKey of benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate?
The InChIKey is CGFQKELSOGSICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2,3)22-11-16(23)14-25-17-9-10-18(21-12-17)19(24)26-13-15-7-5-4-6-8-15/h4-10,12,16,22-23H,11,13-14H2,1-3H3.
What are the key properties of benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate?
benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-(tert-butylamino)-2-hydroxypropoxy]pyridine-2-carboxylate is sourced from PubChem (CID 15574706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).