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

C16H23N3O4 — CID 171884814

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 Nametert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884814
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-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
XLogP1.57
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
CID 171885297
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
CID 171885516
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
3-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-2-carboxylic acid
CID 171885219
5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171893773
5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171881230
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171884997
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171884353
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(2-amino-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884300

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).