benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate

C24H37N3O4 — CID 146034151

IUPACbenzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H37N3O4/c1-24(2,3)31-22(28)26-21-12-8-7-11-20(21)25-19-13-15-27(16-14-19)23(29)30-17-18-9-5-4-6-10-18/h4-6,9-10,19-21,25H,7-8,11-17H2,1-3H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyVWTMMXKNFYVDQI-SFTDATJTSA-N
MW431.58 g/mol
LogP4.21
Rot. Bonds5

About benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate

benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate (PubChem CID 146034151) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
PubChem CID146034151
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Namebenzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H37N3O4/c1-24(2,3)31-22(28)26-21-12-8-7-11-20(21)25-19-13-15-27(16-14-19)23(29)30-17-18-9-5-4-6-10-18/h4-6,9-10,19-21,25H,7-8,11-17H2,1-3H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyVWTMMXKNFYVDQI-SFTDATJTSA-N
XLogP4.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl 4-[(2-aminocyclohexyl)amino]piperidine-1-carboxylate
CID 67214786
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate (CID 146034151) is benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate?
The InChIKey is VWTMMXKNFYVDQI-SFTDATJTSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-24(2,3)31-22(28)26-21-12-8-7-11-20(21)25-19-13-15-27(16-14-19)23(29)30-17-18-9-5-4-6-10-18/h4-6,9-10,19-21,25H,7-8,11-17H2,1-3H3,(H,26,28)/t20-,21-/m0/s1.
What are the key properties of benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate?
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146034151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).