tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate

C13H22N3O6P — CID 101367731

IUPACtert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate
SMILESC=C[C@@H](CC(=O)C(=[N+]=[N-])P(=O)(OC)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N3O6P/c1-7-9(15-12(18)22-13(2,3)4)8-10(17)11(16-14)23(19,20-5)21-6/h7,9H,1,8H2,2-6H3,(H,15,18)/t9-/m0/s1
InChIKeyOFHVZCJMMVVAHU-VIFPVBQESA-N
MW347.31 g/mol
LogP2.14
Rot. Bonds8

About tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate

tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate (PubChem CID 101367731) has the molecular formula C13H22N3O6P and a molecular weight of 347.31 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate
PubChem CID101367731
Molecular FormulaC13H22N3O6P
Molecular Weight347.31 g/mol
Exact Mass347.12
IUPAC Nametert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate
SMILESC=C[C@@H](CC(=O)C(=[N+]=[N-])P(=O)(OC)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N3O6P/c1-7-9(15-12(18)22-13(2,3)4)8-10(17)11(16-14)23(19,20-5)21-6/h7,9H,1,8H2,2-6H3,(H,15,18)/t9-/m0/s1
InChIKeyOFHVZCJMMVVAHU-VIFPVBQESA-N
XLogP2.14
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate
CID 87517564
tert-butyl N-[(3S,5R)-5-hydroxyoct-1-en-3-yl]carbamate
CID 44605568
tert-butyl N-(5-methylsulfanylpent-1-en-3-yl)carbamate
CID 90058718
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate
CID 55299333
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
CID 101058178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate (CID 101367731) is tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate is C=C[C@@H](CC(=O)C(=[N+]=[N-])P(=O)(OC)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate?
The InChIKey is OFHVZCJMMVVAHU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N3O6P/c1-7-9(15-12(18)22-13(2,3)4)8-10(17)11(16-14)23(19,20-5)21-6/h7,9H,1,8H2,2-6H3,(H,15,18)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate?
tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate has a molecular weight of 347.31 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate is sourced from PubChem (CID 101367731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).