tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate

C21H27ClN2O4 — CID 86666905

IUPACtert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate
SMILESCOc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C)c1-c1ccc(CO)nc1
InChIInChI=1S/C21H27ClN2O4/c1-12-17(22)9-16(13(2)24-20(26)28-21(3,4)5)19(27-6)18(12)14-7-8-15(11-25)23-10-14/h7-10,13,25H,11H2,1-6H3,(H,24,26)
InChIKeyYQJSTWWBHHHBGZ-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate

tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate (PubChem CID 86666905) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate
PubChem CID86666905
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Nametert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate
SMILESCOc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C)c1-c1ccc(CO)nc1
InChIInChI=1S/C21H27ClN2O4/c1-12-17(22)9-16(13(2)24-20(26)28-21(3,4)5)19(27-6)18(12)14-7-8-15(11-25)23-10-14/h7-10,13,25H,11H2,1-6H3,(H,24,26)
InChIKeyYQJSTWWBHHHBGZ-UHFFFAOYSA-N
XLogP4.80
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate (CID 86666905) is tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate is COc1c(C(C)NC(=O)OC(C)(C)C)cc(Cl)c(C)c1-c1ccc(CO)nc1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate?
The InChIKey is YQJSTWWBHHHBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c1-12-17(22)9-16(13(2)24-20(26)28-21(3,4)5)19(27-6)18(12)14-7-8-15(11-25)23-10-14/h7-10,13,25H,11H2,1-6H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate?
tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate has a molecular weight of 406.91 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-3-[6-(hydroxymethyl)-3-pyridinyl]-2-methoxy-4-methylphenyl]ethyl]carbamate is sourced from PubChem (CID 86666905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).