cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate

C15H20N4O2 — CID 86607498

IUPACcis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(N)C[C@@]1(CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-13(2,3)21-12(20)15(16)9-14(15,10-18-19-17)11-7-5-4-6-8-11/h4-8H,9-10,16H2,1-3H3/t14-,15+/m1/s1
InChIKeyGTVDMGKYQPBGKL-CABCVRRESA-N
MW288.35 g/mol
LogP2.68
Rot. Bonds4

About cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate

cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate (PubChem CID 86607498) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate
PubChem CID86607498
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namecis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(N)C[C@@]1(CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-13(2,3)21-12(20)15(16)9-14(15,10-18-19-17)11-7-5-4-6-8-11/h4-8H,9-10,16H2,1-3H3/t14-,15+/m1/s1
InChIKeyGTVDMGKYQPBGKL-CABCVRRESA-N
XLogP2.68
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
CID 163275627
methyl (1S)-1-amino-2,2-diphenylcyclopropane-1-carboxylate
CID 129408452
tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate
CID 154982741
tert-butyl N-(2-azidoethyl)-N-benzhydrylcarbamate
CID 91325378
trans-tert-butyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 139247049
tert-butyl (2S)-2-amino-2-(1-phenylcyclopropyl)acetate
CID 175653869
benzyl 1-(azidomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11161604
tert-butyl 2-(2-azido-1-hydroxy-1-phenylethyl)pyrrolidine-1-carboxylate
CID 102537795
tert-butyl (1R)-2-oxo-5-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 59692973
tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
CID 10539484
tert-butyl N-(4-azido-1-phenylbutyl)carbamate
CID 86590308
1-O-tert-butyl 3-O-[(Z)-3-phenylprop-2-enyl] 2-diazopropanedioate
CID 86607496

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate (CID 86607498) is cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(N)C[C@@]1(CN=[N+]=[N-])c1ccccc1.
What is the InChIKey of cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is GTVDMGKYQPBGKL-CABCVRRESA-N. The full InChI is InChI=1S/C15H20N4O2/c1-13(2,3)21-12(20)15(16)9-14(15,10-18-19-17)11-7-5-4-6-8-11/h4-8H,9-10,16H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 86607498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).