ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate

C10H16N4O4 — CID 54047072

IUPACethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@@H](CN=[N+]=[N-])CC(=O)OCC
InChIInChI=1S/C10H16N4O4/c1-3-5-18-10(16)13-8(7-12-14-11)6-9(15)17-4-2/h3,8H,1,4-7H2,2H3,(H,13,16)/t8-/m1/s1
InChIKeyLQHXNYULVOADGV-MRVPVSSYSA-N
MW256.26 g/mol
LogP1.53
Rot. Bonds8

About ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate

ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate (PubChem CID 54047072) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate
PubChem CID54047072
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Nameethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate
SMILESC=CCOC(=O)N[C@@H](CN=[N+]=[N-])CC(=O)OCC
InChIInChI=1S/C10H16N4O4/c1-3-5-18-10(16)13-8(7-12-14-11)6-9(15)17-4-2/h3,8H,1,4-7H2,2H3,(H,13,16)/t8-/m1/s1
InChIKeyLQHXNYULVOADGV-MRVPVSSYSA-N
XLogP1.53
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

butyl N-(1,3-diazidopropan-2-yl)carbamate
CID 175885184
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid
CID 167736120
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
ethyl 4-azido-3-cyclopentylbutanoate
CID 86759177
methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate
CID 75040874
ethyl N-but-3-en-2-ylcarbamate
CID 55287045
ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate
CID 66427319
(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
CID 166000578
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl (prop-2-enoxycarbonylamino) carbonate
CID 101097920

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate?
The IUPAC name of ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate (CID 54047072) is ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate is C=CCOC(=O)N[C@@H](CN=[N+]=[N-])CC(=O)OCC.
What is the InChIKey of ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate?
The InChIKey is LQHXNYULVOADGV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-3-5-18-10(16)13-8(7-12-14-11)6-9(15)17-4-2/h3,8H,1,4-7H2,2H3,(H,13,16)/t8-/m1/s1.
What are the key properties of ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate?
ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate has a molecular weight of 256.26 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-azido-3-(prop-2-enoxycarbonylamino)butanoate is sourced from PubChem (CID 54047072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).