benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C17H20ClN3O4 — CID 171888075

IUPACbenzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cnc(Cl)c(C(O)C(O)CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H20ClN3O4/c18-16-13(8-12(19)9-21-16)15(23)14(22)6-7-20-17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,14-15,22-23H,6-7,10,19H2,(H,20,24)
InChIKeyPAZVSLYXQZFHHO-UHFFFAOYSA-N
MW365.82 g/mol
LogP2.03
Rot. Bonds7

About benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888075) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888075
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Namebenzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1cnc(Cl)c(C(O)C(O)CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H20ClN3O4/c18-16-13(8-12(19)9-21-16)15(23)14(22)6-7-20-17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,14-15,22-23H,6-7,10,19H2,(H,20,24)
InChIKeyPAZVSLYXQZFHHO-UHFFFAOYSA-N
XLogP2.03
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
CID 171889085
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171888226
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888943
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171888075) is benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is Nc1cnc(Cl)c(C(O)C(O)CCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is PAZVSLYXQZFHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c18-16-13(8-12(19)9-21-16)15(23)14(22)6-7-20-17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,14-15,22-23H,6-7,10,19H2,(H,20,24).
What are the key properties of benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 365.82 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).