tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate

C12H21N3O3 — CID 164580553

IUPACtert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CNC#N)OC1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)15-9-4-5-10(17-7-9)6-14-8-13/h9-10,14H,4-7H2,1-3H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyYJXMPGUDAMHSFX-ZJUUUORDSA-N
MW255.32 g/mol
LogP1.13
Rot. Bonds3

About tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate (PubChem CID 164580553) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate
PubChem CID164580553
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CNC#N)OC1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)15-9-4-5-10(17-7-9)6-14-8-13/h9-10,14H,4-7H2,1-3H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyYJXMPGUDAMHSFX-ZJUUUORDSA-N
XLogP1.13
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,6S)-6-(carbamoyloxymethyl)oxan-3-yl]carbamate
CID 164580567
tert-butyl N-[(3R,6S)-6-[(2-hydroxyethylsulfonylamino)methyl]oxan-3-yl]carbamate
CID 164580612
tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate
CID 162042345
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
tert-butyl N-[4-(oxiran-2-yl)cyclohexyl]carbamate
CID 87128955
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate (CID 164580553) is tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CNC#N)OC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate?
The InChIKey is YJXMPGUDAMHSFX-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)15-9-4-5-10(17-7-9)6-14-8-13/h9-10,14H,4-7H2,1-3H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate is sourced from PubChem (CID 164580553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).