tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C16H29N3O2 — CID 175984564

IUPACtert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CC1CCNCC1
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-11-13-8-14(19)10-18(13)9-12-4-6-17-7-5-12/h12-14,17H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyDWEVPBHDFDLILS-KBPBESRZSA-N
MW295.43 g/mol
LogP1.68
Rot. Bonds2

About tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 175984564) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID175984564
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CC1CCNCC1
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-11-13-8-14(19)10-18(13)9-12-4-6-17-7-5-12/h12-14,17H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyDWEVPBHDFDLILS-KBPBESRZSA-N
XLogP1.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 84815562
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
2-tert-butyl-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 176841736
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 2-(piperidin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155212606
tert-butyl (1R,4R)-5-[[1-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167459931
tert-butyl (1S,4S)-5-(bicyclo[1.1.0]butane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167958617
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155820775
tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 175984564) is tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CC1CCNCC1.
What is the InChIKey of tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DWEVPBHDFDLILS-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-16(2,3)21-15(20)19-11-13-8-14(19)10-18(13)9-12-4-6-17-7-5-12/h12-14,17H,4-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 175984564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).