Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

Name: Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₃N₃O₄ — CID 171884814

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

SMILESCc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)cnc1C#N

InChIInChI=1S/C16H23N3O4/c1-10-7-11(9-19-12(10)8-17)14(21)13(20)5-6-18-15(22)23-16(2,3)4/h7,9,13-14,20-21H,5-6H2,1-4H3,(H,18,22)

InChIKeyBFNDGZNGZAINOM-UHFFFAOYSA-N

MW321.38 g/mol

LogP1.57

Rot. Bonds5

About Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884814) has the molecular formula C₁₆H₂₃N₃O₄ and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name	Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID	171884814
Molecular Formula	C₁₆H₂₃N₃O₄
Molecular Weight	321.38 g/mol
Exact Mass	321.17
IUPAC Name	tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILES	Cc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)cnc1C#N
InChI	InChI=1S/C16H23N3O4/c1-10-7-11(9-19-12(10)8-17)14(21)13(20)5-6-18-15(22)23-16(2,3)4/h7,9,13-14,20-21H,5-6H2,1-4H3,(H,18,22)
InChIKey	BFNDGZNGZAINOM-UHFFFAOYSA-N
XLogP	1.57
TPSA	115.47 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.38
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?

The IUPAC name of Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171884814) is tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is Cc1cc(C(O)C(O)CCNC(=O)OC(C)(C)C)cnc1C#N.

What is the InChIKey of Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?

The InChIKey is BFNDGZNGZAINOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-7-11(9-19-12(10)8-17)14(21)13(20)5-6-18-15(22)23-16(2,3)4/h7,9,13-14,20-21H,5-6H2,1-4H3,(H,18,22).

What are the key properties of Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?

Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 171884814 — identifiers, structure, computed properties (public domain)

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