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

C17H19ClN2O4 — CID 171887897

IUPACbenzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(Cl)cn1)OCc1ccccc1
InChIInChI=1S/C17H19ClN2O4/c18-13-6-7-14(20-10-13)16(22)15(21)8-9-19-17(23)24-11-12-4-2-1-3-5-12/h1-7,10,15-16,21-22H,8-9,11H2,(H,19,23)
InChIKeyXXTYJHALZJLCAI-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.45
Rot. Bonds7

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

benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887897) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887897
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Namebenzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(Cl)cn1)OCc1ccccc1
InChIInChI=1S/C17H19ClN2O4/c18-13-6-7-14(20-10-13)16(22)15(21)8-9-19-17(23)24-11-12-4-2-1-3-5-12/h1-7,10,15-16,21-22H,8-9,11H2,(H,19,23)
InChIKeyXXTYJHALZJLCAI-UHFFFAOYSA-N
XLogP2.45
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171888831
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171888226
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171887897) is benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(Cl)cn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is XXTYJHALZJLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c18-13-6-7-14(20-10-13)16(22)15(21)8-9-19-17(23)24-11-12-4-2-1-3-5-12/h1-7,10,15-16,21-22H,8-9,11H2,(H,19,23).
What are the key properties of benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 350.80 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).