tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate

C20H31N3O5 — CID 123376124

IUPACtert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@]1(C(N)=NO)CC[C@@H](COCc2ccccc2)OC1
InChIInChI=1S/C20H31N3O5/c1-19(2,3)28-18(24)23(4)20(17(21)22-25)11-10-16(27-14-20)13-26-12-15-8-6-5-7-9-15/h5-9,16,25H,10-14H2,1-4H3,(H2,21,22)/t16-,20+/m0/s1
InChIKeyXFKJGWJONMAUFV-OXJNMPFZSA-N
MW393.48 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate

tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate (PubChem CID 123376124) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate
PubChem CID123376124
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@]1(C(N)=NO)CC[C@@H](COCc2ccccc2)OC1
InChIInChI=1S/C20H31N3O5/c1-19(2,3)28-18(24)23(4)20(17(21)22-25)11-10-16(27-14-20)13-26-12-15-8-6-5-7-9-15/h5-9,16,25H,10-14H2,1-4H3,(H2,21,22)/t16-,20+/m0/s1
InChIKeyXFKJGWJONMAUFV-OXJNMPFZSA-N
XLogP2.73
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
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

tert-butyl-[[1-[(E)-N'-hydroxycarbamimidoyl]-4-(phenylmethoxymethyl)cyclohexyl]methyl]carbamic acid
CID 87104557
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CID 91431609
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CID 122715456
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
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tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
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CID 172861521
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CID 22001466
tert-butyl N-benzyl-N-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]carbamate
CID 163885984
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate (CID 123376124) is tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@]1(C(N)=NO)CC[C@@H](COCc2ccccc2)OC1.
What is the InChIKey of tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate?
The InChIKey is XFKJGWJONMAUFV-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-19(2,3)28-18(24)23(4)20(17(21)22-25)11-10-16(27-14-20)13-26-12-15-8-6-5-7-9-15/h5-9,16,25H,10-14H2,1-4H3,(H2,21,22)/t16-,20+/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate has a molecular weight of 393.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S)-3-(N'-hydroxycarbamimidoyl)-6-(phenylmethoxymethyl)oxan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 123376124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).