tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate

C22H35N3O3 — CID 58817363

IUPACtert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCNCC2)c1
InChIInChI=1S/C22H35N3O3/c1-16(2)17-6-7-20(19(14-17)24-12-9-23-10-13-24)27-18-8-11-25(15-18)21(26)28-22(3,4)5/h6-7,14,16,18,23H,8-13,15H2,1-5H3
InChIKeyMLSPYTHUBVNDKC-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 58817363) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate
PubChem CID58817363
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)c1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCNCC2)c1
InChIInChI=1S/C22H35N3O3/c1-16(2)17-6-7-20(19(14-17)24-12-9-23-10-13-24)27-18-8-11-25(15-18)21(26)28-22(3,4)5/h6-7,14,16,18,23H,8-13,15H2,1-5H3
InChIKeyMLSPYTHUBVNDKC-UHFFFAOYSA-N
XLogP3.61
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate
CID 58817428
tert-butyl 4-(4-piperazin-1-ylnaphthalen-1-yl)oxypiperidine-1-carboxylate
CID 130377878
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate (CID 58817363) is tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate is CC(C)c1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCNCC2)c1.
What is the InChIKey of tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is MLSPYTHUBVNDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16(2)17-6-7-20(19(14-17)24-12-9-23-10-13-24)27-18-8-11-25(15-18)21(26)28-22(3,4)5/h6-7,14,16,18,23H,8-13,15H2,1-5H3.
What are the key properties of tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58817363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).