benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate

C20H22N2O6 — CID 171889208

IUPACbenzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate
SMILESO=C1COc2ccc(C(O)C(O)CCNC(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C20H22N2O6/c23-16(8-9-21-20(26)28-11-13-4-2-1-3-5-13)19(25)14-6-7-17-15(10-14)22-18(24)12-27-17/h1-7,10,16,19,23,25H,8-9,11-12H2,(H,21,26)(H,22,24)
InChIKeyXYMMLDCYFOZSRM-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.73
Rot. Bonds7

About benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate (PubChem CID 171889208) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate
PubChem CID171889208
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate
SMILESO=C1COc2ccc(C(O)C(O)CCNC(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C20H22N2O6/c23-16(8-9-21-20(26)28-11-13-4-2-1-3-5-13)19(25)14-6-7-17-15(10-14)22-18(24)12-27-17/h1-7,10,16,19,23,25H,8-9,11-12H2,(H,21,26)(H,22,24)
InChIKeyXYMMLDCYFOZSRM-UHFFFAOYSA-N
XLogP1.73
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamate
CID 171856705
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[3,4-dihydroxy-4-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butyl]carbamate
CID 171889170
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[4-(3-oxo-4H-1,4-benzoxazin-7-yl)but-3-enyl]carbamate
CID 170494801

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate (CID 171889208) is benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate is O=C1COc2ccc(C(O)C(O)CCNC(=O)OCc3ccccc3)cc2N1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate?
The InChIKey is XYMMLDCYFOZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-16(8-9-21-20(26)28-11-13-4-2-1-3-5-13)19(25)14-6-7-17-15(10-14)22-18(24)12-27-17/h1-7,10,16,19,23,25H,8-9,11-12H2,(H,21,26)(H,22,24).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate has a molecular weight of 386.40 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butyl]carbamate is sourced from PubChem (CID 171889208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).