[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate

C13H22N4O5 — CID 174076598

IUPAC[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@@H]1CC[C@H](CN(/C=C\C(N)=NO)C(C)=O)O1
InChIInChI=1S/C13H22N4O5/c1-9(18)17(6-5-12(14)16-20)7-10-3-4-11(22-10)8-21-13(19)15-2/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H2,14,16)(H,15,19)/b6-5-/t10-,11+/m1/s1
InChIKeyQNRYADYAVLQFBG-MXFLAHGMSA-N
MW314.34 g/mol
LogP-0.00
Rot. Bonds6

About [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate

[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate (PubChem CID 174076598) has the molecular formula C13H22N4O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate
PubChem CID174076598
Molecular FormulaC13H22N4O5
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@@H]1CC[C@H](CN(/C=C\C(N)=NO)C(C)=O)O1
InChIInChI=1S/C13H22N4O5/c1-9(18)17(6-5-12(14)16-20)7-10-3-4-11(22-10)8-21-13(19)15-2/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H2,14,16)(H,15,19)/b6-5-/t10-,11+/m1/s1
InChIKeyQNRYADYAVLQFBG-MXFLAHGMSA-N
XLogP-0.00
TPSA126.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 174077007
cycloheptylmethyl N-methylcarbamate
CID 57322822
[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate
CID 163457397
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617
[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
CID 170416752
[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 144766711
[5-[formyl-[(Z)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 4-aminobutanoate
CID 177044439
[5-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(dimethylamino)ethylcarbamoyl]carbamate
CID 76624722
[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate
CID 163958546
ethane;(2-oxo-1,3-dioxolan-4-yl)methyl N-methylcarbamate
CID 145367345
acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate
CID 177156119
ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
CID 164540235

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
The IUPAC name of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate (CID 174076598) is [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate is CNC(=O)OC[C@@H]1CC[C@H](CN(/C=C\C(N)=NO)C(C)=O)O1.
What is the InChIKey of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
The InChIKey is QNRYADYAVLQFBG-MXFLAHGMSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-9(18)17(6-5-12(14)16-20)7-10-3-4-11(22-10)8-21-13(19)15-2/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H2,14,16)(H,15,19)/b6-5-/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate has a molecular weight of 314.34 g/mol, XLogP of -0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 174076598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).