tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate

C11H20N4O3 — CID 134860102

IUPACtert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(CO)C[C@@H]1CCN=[N+]=[N-]
InChIInChI=1S/C11H20N4O3/c1-10(2,3)18-9(17)14-11(7-16)6-8(11)4-5-13-15-12/h8,16H,4-7H2,1-3H3,(H,14,17)/t8-,11+/m0/s1
InChIKeyGETHYBDDSQBYSV-GZMMTYOYSA-N
MW256.31 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate

tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate (PubChem CID 134860102) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate
PubChem CID134860102
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Nametert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(CO)C[C@@H]1CCN=[N+]=[N-]
InChIInChI=1S/C11H20N4O3/c1-10(2,3)18-9(17)14-11(7-16)6-8(11)4-5-13-15-12/h8,16H,4-7H2,1-3H3,(H,14,17)/t8-,11+/m0/s1
InChIKeyGETHYBDDSQBYSV-GZMMTYOYSA-N
XLogP1.96
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate (CID 134860102) is tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@@]1(CO)C[C@@H]1CCN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate?
The InChIKey is GETHYBDDSQBYSV-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-10(2,3)18-9(17)14-11(7-16)6-8(11)4-5-13-15-12/h8,16H,4-7H2,1-3H3,(H,14,17)/t8-,11+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate?
tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate has a molecular weight of 256.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate is sourced from PubChem (CID 134860102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).