tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate

C26H39ClN4O4 — CID 143492015

IUPACtert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)[C@H]3CN(CC4CCOC4)CCN3C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C26H39ClN4O4/c1-19-15-21(5-6-22(19)27)29-9-11-30(12-10-29)24(32)23-17-28(16-20-7-14-34-18-20)8-13-31(23)25(33)35-26(2,3)4/h5-6,15,20,23H,7-14,16-18H2,1-4H3/t20?,23-/m1/s1
InChIKeyGZIIZAKSBIHVMU-GWQXNCQPSA-N
MW507.08 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate

tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate (PubChem CID 143492015) has the molecular formula C26H39ClN4O4 and a molecular weight of 507.08 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
PubChem CID143492015
Molecular FormulaC26H39ClN4O4
Molecular Weight507.08 g/mol
Exact Mass506.27
IUPAC Nametert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)[C@H]3CN(CC4CCOC4)CCN3C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C26H39ClN4O4/c1-19-15-21(5-6-22(19)27)29-9-11-30(12-10-29)24(32)23-17-28(16-20-7-14-34-18-20)8-13-31(23)25(33)35-26(2,3)4/h5-6,15,20,23H,7-14,16-18H2,1-4H3/t20?,23-/m1/s1
InChIKeyGZIIZAKSBIHVMU-GWQXNCQPSA-N
XLogP3.25
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.08
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-cyclopropyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 59846115
tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 90990666
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-methylbutan-2-yl (2R)-2-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-(4,4,4-trifluorobutyl)piperazine-1-carboxylate
CID 143491990
2-chloro-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]benzonitrile
CID 133335940
tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate
CID 143491979
1-(2,6-dimethyl-4-pyridinyl)-4-[[(3S)-oxolan-3-yl]methyl]piperazine
CID 99932126
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
N-(3,5-dichloro-4-methylphenyl)-4-(oxolan-3-ylmethyl)piperazine-1-carboxamide
CID 126788376
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate
CID 59846023

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate (CID 143492015) is tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)[C@H]3CN(CC4CCOC4)CCN3C(=O)OC(C)(C)C)CC2)ccc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate?
The InChIKey is GZIIZAKSBIHVMU-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H39ClN4O4/c1-19-15-21(5-6-22(19)27)29-9-11-30(12-10-29)24(32)23-17-28(16-20-7-14-34-18-20)8-13-31(23)25(33)35-26(2,3)4/h5-6,15,20,23H,7-14,16-18H2,1-4H3/t20?,23-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate?
tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate has a molecular weight of 507.08 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-(4-chloro-3-methylphenyl)piperazine-1-carbonyl]-4-(oxolan-3-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 143492015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).