tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate

C21H28F2N4O5 — CID 175911299

IUPACtert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C21H28F2N4O5/c1-21(2,3)32-20(28)27-11-16(8-14(27)10-25-26-24)30-15-6-7-17(31-19(22)23)18(9-15)29-12-13-4-5-13/h6-7,9,13-14,16,19H,4-5,8,10-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyAUHCQNMRPMNMCM-ZBFHGGJFSA-N
MW454.47 g/mol
LogP5.14
Rot. Bonds9

About tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 175911299) has the molecular formula C21H28F2N4O5 and a molecular weight of 454.47 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate
PubChem CID175911299
Molecular FormulaC21H28F2N4O5
Molecular Weight454.47 g/mol
Exact Mass454.20
IUPAC Nametert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C21H28F2N4O5/c1-21(2,3)32-20(28)27-11-16(8-14(27)10-25-26-24)30-15-6-7-17(31-19(22)23)18(9-15)29-12-13-4-5-13/h6-7,9,13-14,16,19H,4-5,8,10-12H2,1-3H3/t14-,16+/m1/s1
InChIKeyAUHCQNMRPMNMCM-ZBFHGGJFSA-N
XLogP5.14
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
tert-butyl (2R,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175911315
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 172726946
tert-butyl 2-(azidomethyl)-4-(5-cyclopropylpyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 89466024
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 14117020
(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
CID 157023324
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 175188333
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate (CID 175911299) is tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1CN=[N+]=[N-].
What is the InChIKey of tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is AUHCQNMRPMNMCM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H28F2N4O5/c1-21(2,3)32-20(28)27-11-16(8-14(27)10-25-26-24)30-15-6-7-17(31-19(22)23)18(9-15)29-12-13-4-5-13/h6-7,9,13-14,16,19H,4-5,8,10-12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175911299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).