tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate

C22H42N4O2 — CID 70308879

IUPACtert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)N2CCC(CC2)N[C@H]3CCCC[C@@H]3NC
InChIInChI=1S/C22H42N4O2/c1-22(2,3)28-21(27)26-15-11-18(12-16-26)25-13-9-17(10-14-25)24-20-8-6-5-7-19(20)23-4/h17-20,23-24H,5-16H2,1-4H3/t19-,20-/m0/s1
InChIKeyRTVFYEJYRAVAOA-PMACEKPBSA-N
MW394.60 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 70308879) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID70308879
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC Nametert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)N2CCC(CC2)N[C@H]3CCCC[C@@H]3NC
InChIInChI=1S/C22H42N4O2/c1-22(2,3)28-21(27)26-15-11-18(12-16-26)25-13-9-17(10-14-25)24-20-8-6-5-7-19(20)23-4/h17-20,23-24H,5-16H2,1-4H3/t19-,20-/m0/s1
InChIKeyRTVFYEJYRAVAOA-PMACEKPBSA-N
XLogP2.70
TPSA56.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity491

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate (CID 70308879) is tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC1)N2CCC(CC2)N[C@H]3CCCC[C@@H]3NC.
What is the InChIKey of tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is RTVFYEJYRAVAOA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-22(2,3)28-21(27)26-15-11-18(12-16-26)25-13-9-17(10-14-25)24-20-8-6-5-7-19(20)23-4/h17-20,23-24H,5-16H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 394.60 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70308879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).