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

C15H23ClN2O4 — CID 171884554

IUPACtert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1cc(Cl)ncc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23ClN2O4/c1-9-7-12(16)18-8-10(9)13(20)11(19)5-6-17-14(21)22-15(2,3)4/h7-8,11,13,19-20H,5-6H2,1-4H3,(H,17,21)
InChIKeyJYMIBDUOSQHJGS-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.35
Rot. Bonds5

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

tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171884554) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171884554
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Nametert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1cc(Cl)ncc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H23ClN2O4/c1-9-7-12(16)18-8-10(9)13(20)11(19)5-6-17-14(21)22-15(2,3)4/h7-8,11,13,19-20H,5-6H2,1-4H3,(H,17,21)
InChIKeyJYMIBDUOSQHJGS-UHFFFAOYSA-N
XLogP2.35
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
tert-butyl N-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884501
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylic acid
CID 171885297
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methylpyridine-2-carboxylate
CID 171885516
tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884814
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[4-(5-formyl-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884784
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171884554) is tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is Cc1cc(Cl)ncc1C(O)C(O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is JYMIBDUOSQHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O4/c1-9-7-12(16)18-8-10(9)13(20)11(19)5-6-17-14(21)22-15(2,3)4/h7-8,11,13,19-20H,5-6H2,1-4H3,(H,17,21).
What are the key properties of tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 330.81 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171884554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).