benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C18H21ClN2O4 — CID 171888127

IUPACbenzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1nc(Cl)ccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21ClN2O4/c1-12-14(7-8-16(19)21-12)17(23)15(22)9-10-20-18(24)25-11-13-5-3-2-4-6-13/h2-8,15,17,22-23H,9-11H2,1H3,(H,20,24)
InChIKeySZZGCBUNRIDQGA-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.75
Rot. Bonds7

About benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888127) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888127
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Namebenzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1nc(Cl)ccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21ClN2O4/c1-12-14(7-8-16(19)21-12)17(23)15(22)9-10-20-18(24)25-11-13-5-3-2-4-6-13/h2-8,15,17,22-23H,9-11H2,1H3,(H,20,24)
InChIKeySZZGCBUNRIDQGA-UHFFFAOYSA-N
XLogP2.75
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.75
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

benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171887904
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171888226
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
benzyl N-[4-(3-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888136
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171888127) is benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is Cc1nc(Cl)ccc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is SZZGCBUNRIDQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-12-14(7-8-16(19)21-12)17(23)15(22)9-10-20-18(24)25-11-13-5-3-2-4-6-13/h2-8,15,17,22-23H,9-11H2,1H3,(H,20,24).
What are the key properties of benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 364.83 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).