ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate

C23H35N3O4 — CID 90752050

IUPACethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccc2)CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O4/c1-5-29-22(28)26-16-15-25(19-9-7-6-8-10-19)17-20(26)18-11-13-24(14-12-18)21(27)30-23(2,3)4/h6-10,18,20H,5,11-17H2,1-4H3
InChIKeySFXJPWKTYUZKDR-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.98
Rot. Bonds3

About ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate

ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate (PubChem CID 90752050) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
PubChem CID90752050
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccccc2)CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O4/c1-5-29-22(28)26-16-15-25(19-9-7-6-8-10-19)17-20(26)18-11-13-24(14-12-18)21(27)30-23(2,3)4/h6-10,18,20H,5,11-17H2,1-4H3
InChIKeySFXJPWKTYUZKDR-UHFFFAOYSA-N
XLogP3.98
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 4-[2-[4-[3-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602665
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl (3aR,6aR)-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 66846748
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate (CID 90752050) is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccccc2)CC1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate?
The InChIKey is SFXJPWKTYUZKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-5-29-22(28)26-16-15-25(19-9-7-6-8-10-19)17-20(26)18-11-13-24(14-12-18)21(27)30-23(2,3)4/h6-10,18,20H,5,11-17H2,1-4H3.
What are the key properties of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate?
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 90752050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).