tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

C26H41N3O4 — CID 66826381

IUPACtert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CN3CCCC3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H41N3O4/c1-26(2,3)33-25(30)29-16-15-28(19-21(29)18-27-13-7-8-14-27)20-11-12-23(31-4)24(17-20)32-22-9-5-6-10-22/h11-12,17,21-22H,5-10,13-16,18-19H2,1-4H3/t21-/m0/s1
InChIKeyFLKMTQYUXRUIJM-NRFANRHFSA-N
MW459.63 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 66826381) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
PubChem CID66826381
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nametert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CN3CCCC3)C2)cc1OC1CCCC1
InChIInChI=1S/C26H41N3O4/c1-26(2,3)33-25(30)29-16-15-28(19-21(29)18-27-13-7-8-14-27)20-11-12-23(31-4)24(17-20)32-22-9-5-6-10-22/h11-12,17,21-22H,5-10,13-16,18-19H2,1-4H3/t21-/m0/s1
InChIKeyFLKMTQYUXRUIJM-NRFANRHFSA-N
XLogP4.54
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone
CID 67291254
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl N-[(2R)-1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 67291780
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 58189146
2-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 66824930
3-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-3-oxopropanehydrazide
CID 66825417
4-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 58189011
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
CID 67289879
[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-(1-hydroxycyclopropyl)methanone
CID 67292598
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
1-[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 58189028
[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58189122

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (CID 66826381) is tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CN3CCCC3)C2)cc1OC1CCCC1.
What is the InChIKey of tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is FLKMTQYUXRUIJM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-26(2,3)33-25(30)29-16-15-28(19-21(29)18-27-13-7-8-14-27)20-11-12-23(31-4)24(17-20)32-22-9-5-6-10-22/h11-12,17,21-22H,5-10,13-16,18-19H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 66826381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).