aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone

C16H25NO4 — CID 23789568

IUPACaziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@@H]1OC(C(=O)N2CC2)=C[C@H](C2CC2)[C@H]1CCCO
InChIInChI=1S/C16H25NO4/c1-2-20-16-12(4-3-9-18)13(11-5-6-11)10-14(21-16)15(19)17-7-8-17/h10-13,16,18H,2-9H2,1H3/t12-,13-,16-/m1/s1
InChIKeyVBEKFFPGLAPGTC-XJKCOSOUSA-N
MW295.38 g/mol
LogP1.52
Rot. Bonds7

About aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone

aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 23789568) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Nameaziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID23789568
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameaziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@@H]1OC(C(=O)N2CC2)=C[C@H](C2CC2)[C@H]1CCCO
InChIInChI=1S/C16H25NO4/c1-2-20-16-12(4-3-9-18)13(11-5-6-11)10-14(21-16)15(19)17-7-8-17/h10-13,16,18H,2-9H2,1H3/t12-,13-,16-/m1/s1
InChIKeyVBEKFFPGLAPGTC-XJKCOSOUSA-N
XLogP1.52
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone (CID 23789568) is aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone is CCO[C@@H]1OC(C(=O)N2CC2)=C[C@H](C2CC2)[C@H]1CCCO.
What is the InChIKey of aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is VBEKFFPGLAPGTC-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H25NO4/c1-2-20-16-12(4-3-9-18)13(11-5-6-11)10-14(21-16)15(19)17-7-8-17/h10-13,16,18H,2-9H2,1H3/t12-,13-,16-/m1/s1.
What are the key properties of aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 295.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 23789568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).