(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine

C16H20F2N4O2 — CID 157023324

IUPAC(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
SMILES[N-]=[N+]=NC[C@H]1C[C@H](c2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C16H20F2N4O2/c17-16(18)24-14-4-3-11(6-15(14)23-9-10-1-2-10)12-5-13(20-7-12)8-21-22-19/h3-4,6,10,12-13,16,20H,1-2,5,7-9H2/t12-,13+/m0/s1
InChIKeyAGRNDBUXXYQFGI-QWHCGFSZSA-N
MW338.36 g/mol
LogP3.83
Rot. Bonds8

About (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine

(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine (PubChem CID 157023324) has the molecular formula C16H20F2N4O2 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
PubChem CID157023324
Molecular FormulaC16H20F2N4O2
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
SMILES[N-]=[N+]=NC[C@H]1C[C@H](c2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C16H20F2N4O2/c17-16(18)24-14-4-3-11(6-15(14)23-9-10-1-2-10)12-5-13(20-7-12)8-21-22-19/h3-4,6,10,12-13,16,20H,1-2,5,7-9H2/t12-,13+/m0/s1
InChIKeyAGRNDBUXXYQFGI-QWHCGFSZSA-N
XLogP3.83
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine?
The IUPAC name of (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine (CID 157023324) is (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine.
What is the SMILES notation for (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine?
The canonical SMILES for (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine is [N-]=[N+]=NC[C@H]1C[C@H](c2ccc(OC(F)F)c(OCC3CC3)c2)CN1.
What is the InChIKey of (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine?
The InChIKey is AGRNDBUXXYQFGI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20F2N4O2/c17-16(18)24-14-4-3-11(6-15(14)23-9-10-1-2-10)12-5-13(20-7-12)8-21-22-19/h3-4,6,10,12-13,16,20H,1-2,5,7-9H2/t12-,13+/m0/s1.
What are the key properties of (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine?
(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine has a molecular weight of 338.36 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine is sourced from PubChem (CID 157023324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).