(2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane

C9H17N3O — CID 125456757

IUPAC(2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane
SMILESCC[C@H](C)[C@H]1CO[C@H](CN=[N+]=[N-])C1
InChIInChI=1S/C9H17N3O/c1-3-7(2)8-4-9(13-6-8)5-11-12-10/h7-9H,3-6H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyRCLOLAGREIMKLB-YIZRAAEISA-N
MW183.25 g/mol
LogP2.75
Rot. Bonds4

About (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane

(2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane (PubChem CID 125456757) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane.

Molecular Properties

Compound Name(2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane
PubChem CID125456757
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name(2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane
SMILESCC[C@H](C)[C@H]1CO[C@H](CN=[N+]=[N-])C1
InChIInChI=1S/C9H17N3O/c1-3-7(2)8-4-9(13-6-8)5-11-12-10/h7-9H,3-6H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyRCLOLAGREIMKLB-YIZRAAEISA-N
XLogP2.75
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane?
The IUPAC name of (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane (CID 125456757) is (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane.
What is the SMILES notation for (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane?
The canonical SMILES for (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane is CC[C@H](C)[C@H]1CO[C@H](CN=[N+]=[N-])C1.
What is the InChIKey of (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane?
The InChIKey is RCLOLAGREIMKLB-YIZRAAEISA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-7(2)8-4-9(13-6-8)5-11-12-10/h7-9H,3-6H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane?
(2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane has a molecular weight of 183.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(azidomethyl)-4-[(2S)-butan-2-yl]oxolane is sourced from PubChem (CID 125456757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).