tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

C26H36N4O4 — CID 44600526

IUPACtert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C#N)cc2)C[C@@H]1C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C26H36N4O4/c1-26(2,3)34-25(32)30-18-22(33-21-10-8-19(17-27)9-11-21)16-23(30)24(31)29-14-12-28(13-15-29)20-6-4-5-7-20/h8-11,20,22-23H,4-7,12-16,18H2,1-3H3/t22-,23+/m0/s1
InChIKeyKMAHJZDKCCCMPX-XZOQPEGZSA-N
MW468.60 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 44600526) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID44600526
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Nametert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C#N)cc2)C[C@@H]1C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C26H36N4O4/c1-26(2,3)34-25(32)30-18-22(33-21-10-8-19(17-27)9-11-21)16-23(30)24(31)29-14-12-28(13-15-29)20-6-4-5-7-20/h8-11,20,22-23H,4-7,12-16,18H2,1-3H3/t22-,23+/m0/s1
InChIKeyKMAHJZDKCCCMPX-XZOQPEGZSA-N
XLogP3.40
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 75077791
tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate
CID 76677233
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67507534
tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67506629
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
CID 69003930
(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 69003648
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-fluorophenoxy)pyrrolidine-1-carboxylic acid
CID 68999474
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate (CID 44600526) is tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C#N)cc2)C[C@@H]1C(=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is KMAHJZDKCCCMPX-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-26(2,3)34-25(32)30-18-22(33-21-10-8-19(17-27)9-11-21)16-23(30)24(31)29-14-12-28(13-15-29)20-6-4-5-7-20/h8-11,20,22-23H,4-7,12-16,18H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 44600526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).