tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate

C24H45N3O4 — CID 114280547

IUPACtert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate
SMILESCCC1(CNC2CCCC(NC(=O)OC(C)(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H45N3O4/c1-8-24(12-14-27(15-13-24)21(29)31-23(5,6)7)17-25-18-10-9-11-19(16-18)26-20(28)30-22(2,3)4/h18-19,25H,8-17H2,1-7H3,(H,26,28)
InChIKeyBOIUAAKHZWOYRS-UHFFFAOYSA-N
MW439.64 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 114280547) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate
PubChem CID114280547
Molecular FormulaC24H45N3O4
Molecular Weight439.64 g/mol
Exact Mass439.34
IUPAC Nametert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate
SMILESCCC1(CNC2CCCC(NC(=O)OC(C)(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H45N3O4/c1-8-24(12-14-27(15-13-24)21(29)31-23(5,6)7)17-25-18-10-9-11-19(16-18)26-20(28)30-22(2,3)4/h18-19,25H,8-17H2,1-7H3,(H,26,28)
InChIKeyBOIUAAKHZWOYRS-UHFFFAOYSA-N
XLogP4.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(1-ethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103949341
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-[(2-methylthiolan-2-yl)methylamino]cyclohexyl]carbamate
CID 103772236
tert-butyl N-[3-[[2-(methylamino)-2-oxoethyl]amino]cyclohexyl]carbamate
CID 79459021
tert-butyl N-[(1R,3S)-3-(6-azaspiro[3.4]octane-6-carbonyl)cyclohexyl]carbamate
CID 99704826
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
CID 103720174
tert-butyl 4-[[(3-aminocyclopentyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107254596
tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate
CID 106024119
tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
tert-butyl N-[3-(cyclohexylmethylamino)cyclopentyl]carbamate
CID 79461727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate (CID 114280547) is tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate is CCC1(CNC2CCCC(NC(=O)OC(C)(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BOIUAAKHZWOYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O4/c1-8-24(12-14-27(15-13-24)21(29)31-23(5,6)7)17-25-18-10-9-11-19(16-18)26-20(28)30-22(2,3)4/h18-19,25H,8-17H2,1-7H3,(H,26,28).
What are the key properties of tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 439.64 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 114280547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).