1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate

C21H36N2O5 — CID 8924509

IUPAC1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H36N2O5/c1-14-8-6-7-9-17(14)22-18(24)15(2)27-19(25)16-10-12-23(13-11-16)20(26)28-21(3,4)5/h14-17H,6-13H2,1-5H3,(H,22,24)/t14-,15-,17-/m1/s1
InChIKeyLMCXXHWQLNPORT-BFYDXBDKSA-N
MW396.53 g/mol
LogP3.26
Rot. Bonds4

About 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (PubChem CID 8924509) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
PubChem CID8924509
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H36N2O5/c1-14-8-6-7-9-17(14)22-18(24)15(2)27-19(25)16-10-12-23(13-11-16)20(26)28-21(3,4)5/h14-17H,6-13H2,1-5H3,(H,22,24)/t14-,15-,17-/m1/s1
InChIKeyLMCXXHWQLNPORT-BFYDXBDKSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924588
1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 55422887
4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55540874
tert-butyl 4-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 51476594
1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate
CID 8924499
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 98869647

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (CID 8924509) is 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The InChIKey is LMCXXHWQLNPORT-BFYDXBDKSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-14-8-6-7-9-17(14)22-18(24)15(2)27-19(25)16-10-12-23(13-11-16)20(26)28-21(3,4)5/h14-17H,6-13H2,1-5H3,(H,22,24)/t14-,15-,17-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8924509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).