prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate

C13H15Cl3N6O6 — CID 89207559

IUPACprop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CC[C@@H](N=[N+]=[N-])[C@@H](OC(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C13H15Cl3N6O6/c1-6(2)27-12(26)22-4-3-7(20-21-17)8(5-22)28-11(25)19-10(24)18-9(23)13(14,15)16/h7-8H,1,3-5H2,2H3,(H2,18,19,23,24,25)/t7-,8+/m1/s1
InChIKeySDMNVOUOSATBRD-SFYZADRCSA-N
MW457.66 g/mol
LogP2.74
Rot. Bonds3

About prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate

prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate (PubChem CID 89207559) has the molecular formula C13H15Cl3N6O6 and a molecular weight of 457.66 g/mol. Its IUPAC name is prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate
PubChem CID89207559
Molecular FormulaC13H15Cl3N6O6
Molecular Weight457.66 g/mol
Exact Mass456.01
IUPAC Nameprop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate
SMILESC=C(C)OC(=O)N1CC[C@@H](N=[N+]=[N-])[C@@H](OC(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl)C1
InChIInChI=1S/C13H15Cl3N6O6/c1-6(2)27-12(26)22-4-3-7(20-21-17)8(5-22)28-11(25)19-10(24)18-9(23)13(14,15)16/h7-8H,1,3-5H2,2H3,(H2,18,19,23,24,25)/t7-,8+/m1/s1
InChIKeySDMNVOUOSATBRD-SFYZADRCSA-N
XLogP2.74
TPSA162.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
ethyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 18643573
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
3-azido-4-(methoxymethoxy)piperidine-1-carboxylic acid
CID 118326461
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
4-prop-1-en-2-yloxycarbonylthiomorpholine-2-carboxylic acid
CID 89309811
tert-butyl 3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 122590806
tert-butyl (3S,4S)-3-azido-4-cyclopropylpyrrolidine-1-carboxylate
CID 134363687

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate (CID 89207559) is prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate is C=C(C)OC(=O)N1CC[C@@H](N=[N+]=[N-])[C@@H](OC(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl)C1.
What is the InChIKey of prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate?
The InChIKey is SDMNVOUOSATBRD-SFYZADRCSA-N. The full InChI is InChI=1S/C13H15Cl3N6O6/c1-6(2)27-12(26)22-4-3-7(20-21-17)8(5-22)28-11(25)19-10(24)18-9(23)13(14,15)16/h7-8H,1,3-5H2,2H3,(H2,18,19,23,24,25)/t7-,8+/m1/s1.
What are the key properties of prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate?
prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (3S,4R)-4-azido-3-[(2,2,2-trichloroacetyl)carbamoylcarbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 89207559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).