tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate

C29H39N3O3 — CID 171083204

IUPACtert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC3(C2)CN(c2cccc(OCc4ccccc4)c2)C3)CC1
InChIInChI=1S/C29H39N3O3/c1-28(2,3)35-27(33)31-14-12-23(13-15-31)17-30-19-29(20-30)21-32(22-29)25-10-7-11-26(16-25)34-18-24-8-5-4-6-9-24/h4-11,16,23H,12-15,17-22H2,1-3H3
InChIKeyMPBWKHYJECVGJJ-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate (PubChem CID 171083204) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate
PubChem CID171083204
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Nametert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC3(C2)CN(c2cccc(OCc4ccccc4)c2)C3)CC1
InChIInChI=1S/C29H39N3O3/c1-28(2,3)35-27(33)31-14-12-23(13-15-31)17-30-19-29(20-30)21-32(22-29)25-10-7-11-26(16-25)34-18-24-8-5-4-6-9-24/h4-11,16,23H,12-15,17-22H2,1-3H3
InChIKeyMPBWKHYJECVGJJ-UHFFFAOYSA-N
XLogP5.03
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
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CID 122461753
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
CID 178043404
CID 178043404
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate (CID 171083204) is tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CC3(C2)CN(c2cccc(OCc4ccccc4)c2)C3)CC1.
What is the InChIKey of tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MPBWKHYJECVGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-28(2,3)35-27(33)31-14-12-23(13-15-31)17-30-19-29(20-30)21-32(22-29)25-10-7-11-26(16-25)34-18-24-8-5-4-6-9-24/h4-11,16,23H,12-15,17-22H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(3-phenylmethoxyphenyl)-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).