(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride

C16H21ClF2N4O2 — CID 175188333

IUPAC(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
SMILESCl.[N-]=[N+]=NC[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C16H20F2N4O2.ClH/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;1H/t12?,13-;/m0./s1
InChIKeyPOIIWDWYFIASCL-ZEDZUCNESA-N
MW374.82 g/mol
LogP4.25
Rot. Bonds8

About (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride

(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride (PubChem CID 175188333) has the molecular formula C16H21ClF2N4O2 and a molecular weight of 374.82 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
PubChem CID175188333
Molecular FormulaC16H21ClF2N4O2
Molecular Weight374.82 g/mol
Exact Mass374.13
IUPAC Name(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
SMILESCl.[N-]=[N+]=NC[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1
InChIInChI=1S/C16H20F2N4O2.ClH/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;1H/t12?,13-;/m0./s1
InChIKeyPOIIWDWYFIASCL-ZEDZUCNESA-N
XLogP4.25
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.25
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 (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride?
The IUPAC name of (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride (CID 175188333) is (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride.
What is the SMILES notation for (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride?
The canonical SMILES for (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride is Cl.[N-]=[N+]=NC[C@@H]1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CN1.
What is the InChIKey of (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride?
The InChIKey is POIIWDWYFIASCL-ZEDZUCNESA-N. The full InChI is InChI=1S/C16H20F2N4O2.ClH/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;1H/t12?,13-;/m0./s1.
What are the key properties of (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride?
(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride has a molecular weight of 374.82 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 175188333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).