(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one

C10H17N3O4 — CID 126537592

IUPAC(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one
SMILESCCCCO[C@@H]1[C@@H]([C@H](C)N=[N+]=[N-])OC(=O)[C@H]1O
InChIInChI=1S/C10H17N3O4/c1-3-4-5-16-9-7(14)10(15)17-8(9)6(2)12-13-11/h6-9,14H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyHEHDWSRPXXDBOU-MAUMQABQSA-N
MW243.26 g/mol
LogP1.16
Rot. Bonds6

About (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one

(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one (PubChem CID 126537592) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one
PubChem CID126537592
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one
SMILESCCCCO[C@@H]1[C@@H]([C@H](C)N=[N+]=[N-])OC(=O)[C@H]1O
InChIInChI=1S/C10H17N3O4/c1-3-4-5-16-9-7(14)10(15)17-8(9)6(2)12-13-11/h6-9,14H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1
InChIKeyHEHDWSRPXXDBOU-MAUMQABQSA-N
XLogP1.16
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one?
The IUPAC name of (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one (CID 126537592) is (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one?
The canonical SMILES for (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one is CCCCO[C@@H]1[C@@H]([C@H](C)N=[N+]=[N-])OC(=O)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one?
The InChIKey is HEHDWSRPXXDBOU-MAUMQABQSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-3-4-5-16-9-7(14)10(15)17-8(9)6(2)12-13-11/h6-9,14H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one?
(3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one has a molecular weight of 243.26 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(1S)-1-azidoethyl]-4-butoxy-3-hydroxyoxolan-2-one is sourced from PubChem (CID 126537592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).