tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate

C30H34N4O5 — CID 121305643

IUPACtert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(-c3nn(C4CCCCO4)cc3Oc3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C30H34N4O5/c1-30(2,3)39-29(35)33-15-14-25(19-33)37-24-8-6-7-22(17-24)28-26(38-23-12-10-21(18-31)11-13-23)20-34(32-28)27-9-4-5-16-36-27/h6-8,10-13,17,20,25,27H,4-5,9,14-16,19H2,1-3H3
InChIKeyYAIAXVDQMNMUJQ-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 121305643) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID121305643
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Nametert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(-c3nn(C4CCCCO4)cc3Oc3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C30H34N4O5/c1-30(2,3)39-29(35)33-15-14-25(19-33)37-24-8-6-7-22(17-24)28-26(38-23-12-10-21(18-31)11-13-23)20-34(32-28)27-9-4-5-16-36-27/h6-8,10-13,17,20,25,27H,4-5,9,14-16,19H2,1-3H3
InChIKeyYAIAXVDQMNMUJQ-UHFFFAOYSA-N
XLogP6.30
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile
CID 121305636
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
tert-butyl (3S)-3-[6-bromo-3-methyl-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
CID 140959039
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 54761719
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate (CID 121305643) is tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc(-c3nn(C4CCCCO4)cc3Oc3ccc(C#N)cc3)c2)C1.
What is the InChIKey of tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is YAIAXVDQMNMUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-30(2,3)39-29(35)33-15-14-25(19-33)37-24-8-6-7-22(17-24)28-26(38-23-12-10-21(18-31)11-13-23)20-34(32-28)27-9-4-5-16-36-27/h6-8,10-13,17,20,25,27H,4-5,9,14-16,19H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121305643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).