butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C15H26N4O5 — CID 166728601

IUPACbutyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCOC(=O)C(NC(=O)OC(C)(C)C)[C@H]1COC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C15H26N4O5/c1-5-6-7-23-13(20)12(17-14(21)24-15(2,3)4)10-8-22-9-11(10)18-19-16/h10-12H,5-9H2,1-4H3,(H,17,21)/t10-,11+,12?/m0/s1
InChIKeyJQZSWMOVHRHCNH-WIKAKEFZSA-N
MW342.40 g/mol
LogP2.55
Rot. Bonds7

About butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 166728601) has the molecular formula C15H26N4O5 and a molecular weight of 342.40 g/mol. Its IUPAC name is butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID166728601
Molecular FormulaC15H26N4O5
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Namebutyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCCCOC(=O)C(NC(=O)OC(C)(C)C)[C@H]1COC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C15H26N4O5/c1-5-6-7-23-13(20)12(17-14(21)24-15(2,3)4)10-8-22-9-11(10)18-19-16/h10-12H,5-9H2,1-4H3,(H,17,21)/t10-,11+,12?/m0/s1
InChIKeyJQZSWMOVHRHCNH-WIKAKEFZSA-N
XLogP2.55
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175139557
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
tert-butyl N-decan-5-ylcarbamate
CID 174754300
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23658907
butyl 2-(methoxycarbonylamino)-2-(6-oxaspiro[4.5]decan-9-yl)acetate
CID 71003906
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 91249880

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 166728601) is butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCCCOC(=O)C(NC(=O)OC(C)(C)C)[C@H]1COC[C@H]1N=[N+]=[N-].
What is the InChIKey of butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is JQZSWMOVHRHCNH-WIKAKEFZSA-N. The full InChI is InChI=1S/C15H26N4O5/c1-5-6-7-23-13(20)12(17-14(21)24-15(2,3)4)10-8-22-9-11(10)18-19-16/h10-12H,5-9H2,1-4H3,(H,17,21)/t10-,11+,12?/m0/s1.
What are the key properties of butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 342.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 166728601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).