benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate

C17H17N3O4 — CID 171855591

IUPACbenzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cccnc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H17N3O4/c18-9-13-7-4-8-19-15(13)16(22)14(21)10-20-17(23)24-11-12-5-2-1-3-6-12/h1-8,14,16,21-22H,10-11H2,(H,20,23)
InChIKeyACDKYNWWEUQFGT-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.27
Rot. Bonds6

About benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855591) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855591
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namebenzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cccnc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H17N3O4/c18-9-13-7-4-8-19-15(13)16(22)14(21)10-20-17(23)24-11-12-5-2-1-3-6-12/h1-8,14,16,21-22H,10-11H2,(H,20,23)
InChIKeyACDKYNWWEUQFGT-UHFFFAOYSA-N
XLogP1.27
TPSA115.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
CID 171856017
benzyl N-[3-(3-amino-4-methyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855595
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-fluoropyridine-4-carboxylic acid
CID 171856350
benzyl N-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 171855556
benzyl N-(2,3-dihydroxy-3-quinolin-7-ylpropyl)carbamate
CID 171856144
benzyl N-[3-(2,4-dichloro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855676
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-2-pyridinyl]propyl]carbamate
CID 171855701
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[3-(3-chloro-5-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855951
benzyl N-[3-[4-(2-cyanoethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856624
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate (CID 171855591) is benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate is N#Cc1cccnc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is ACDKYNWWEUQFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c18-9-13-7-4-8-19-15(13)16(22)14(21)10-20-17(23)24-11-12-5-2-1-3-6-12/h1-8,14,16,21-22H,10-11H2,(H,20,23).
What are the key properties of benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).