benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate

C19H19FN2O4 — CID 171888464

IUPACbenzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1cc(F)ccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O4/c20-15-6-7-16(14(10-15)11-21)18(24)17(23)8-9-22-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,23-24H,8-9,12H2,(H,22,25)
InChIKeyRTNWFQXMXNHWJP-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.41
Rot. Bonds7

About benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888464) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888464
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Namebenzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1cc(F)ccc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O4/c20-15-6-7-16(14(10-15)11-21)18(24)17(23)8-9-22-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,23-24H,8-9,12H2,(H,22,25)
InChIKeyRTNWFQXMXNHWJP-UHFFFAOYSA-N
XLogP2.41
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171889008
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888535
benzyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171887937
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
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-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888391
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171888464) is benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate is N#Cc1cc(F)ccc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is RTNWFQXMXNHWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c20-15-6-7-16(14(10-15)11-21)18(24)17(23)8-9-22-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,23-24H,8-9,12H2,(H,22,25).
What are the key properties of benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 358.37 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).