[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate

C16H27N3O5 — CID 163457397

IUPAC[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate
SMILESC=C(N)N=C(C)N(C[C@H]1CC[C@@H](COC(=O)OC(C)C)O1)C(C)=O
InChIInChI=1S/C16H27N3O5/c1-10(2)23-16(21)22-9-15-7-6-14(24-15)8-19(13(5)20)12(4)18-11(3)17/h10,14-15H,3,6-9,17H2,1-2,4-5H3/t14-,15+/m1/s1
InChIKeyBLQFUOBBWAMHIH-CABCVRRESA-N
MW341.41 g/mol
LogP1.79
Rot. Bonds6

About [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate

[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate (PubChem CID 163457397) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate
PubChem CID163457397
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate
SMILESC=C(N)N=C(C)N(C[C@H]1CC[C@@H](COC(=O)OC(C)C)O1)C(C)=O
InChIInChI=1S/C16H27N3O5/c1-10(2)23-16(21)22-9-15-7-6-14(24-15)8-19(13(5)20)12(4)18-11(3)17/h10,14-15H,3,6-9,17H2,1-2,4-5H3/t14-,15+/m1/s1
InChIKeyBLQFUOBBWAMHIH-CABCVRRESA-N
XLogP1.79
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-[[carboxy(2-methylprop-2-enoyl)amino]methyl]oxolan-2-yl]methyl-(2-methylprop-2-enoyl)carbamic acid
CID 118692267
1-[5-(acetyloxymethyl)oxolan-2-yl]ethenyl 2-methylprop-2-enoate
CID 67891878
[5-(methoxymethyl)oxolan-2-yl]methyl 3-methylbut-3-enoate
CID 163958546
[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate
CID 174076598
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
acetic acid;ethyl [5-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]oxolan-2-yl]methyl carbonate
CID 177156119
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617
(1-hydroxycyclopropyl)methyl propan-2-yl carbonate
CID 141497433
[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
CID 170416752
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
(1-aminocycloheptyl)methyl propan-2-yl carbonate
CID 79337960

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate?
The IUPAC name of [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate (CID 163457397) is [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate is C=C(N)N=C(C)N(C[C@H]1CC[C@@H](COC(=O)OC(C)C)O1)C(C)=O.
What is the InChIKey of [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate?
The InChIKey is BLQFUOBBWAMHIH-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N3O5/c1-10(2)23-16(21)22-9-15-7-6-14(24-15)8-19(13(5)20)12(4)18-11(3)17/h10,14-15H,3,6-9,17H2,1-2,4-5H3/t14-,15+/m1/s1.
What are the key properties of [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate?
[(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate has a molecular weight of 341.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[[acetyl-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]amino]methyl]oxolan-2-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 163457397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).