tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate

C28H43N3O5 — CID 166496473

IUPACtert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1C1CC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C28H43N3O5/c1-20-17-30(27(33)36-28(3,4)5)18-21(2)31(20)23-15-25(16-23)35-24-11-13-29(14-12-24)26(32)34-19-22-9-7-6-8-10-22/h6-10,20-21,23-25H,11-19H2,1-5H3/t20-,21-,23?,25?/m1/s1
InChIKeyKOXPUFBELDWNEB-DDFAMMQNSA-N
MW501.67 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate

tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate (PubChem CID 166496473) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate
PubChem CID166496473
Molecular FormulaC28H43N3O5
Molecular Weight501.67 g/mol
Exact Mass501.32
IUPAC Nametert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1C1CC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C28H43N3O5/c1-20-17-30(27(33)36-28(3,4)5)18-21(2)31(20)23-15-25(16-23)35-24-11-13-29(14-12-24)26(32)34-19-22-9-7-6-8-10-22/h6-10,20-21,23-25H,11-19H2,1-5H3/t20-,21-,23?,25?/m1/s1
InChIKeyKOXPUFBELDWNEB-DDFAMMQNSA-N
XLogP4.66
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
benzyl 4-[3-(4-hydroxypiperidin-1-yl)cyclobutyl]oxypiperidine-1-carboxylate
CID 166077458
benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate
CID 166078074
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate (CID 166496473) is tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1C1CC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate?
The InChIKey is KOXPUFBELDWNEB-DDFAMMQNSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-20-17-30(27(33)36-28(3,4)5)18-21(2)31(20)23-15-25(16-23)35-24-11-13-29(14-12-24)26(32)34-19-22-9-7-6-8-10-22/h6-10,20-21,23-25H,11-19H2,1-5H3/t20-,21-,23?,25?/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate?
tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate has a molecular weight of 501.67 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate is sourced from PubChem (CID 166496473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).