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

C21H35N3O6 — CID 8924588

IUPAC1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H35N3O6/c1-14(17(25)23-19(27)22-16-8-6-5-7-9-16)29-18(26)15-10-12-24(13-11-15)20(28)30-21(2,3)4/h14-16H,5-13H2,1-4H3,(H2,22,23,25,27)/t14-/m1/s1
InChIKeyOHRRWWCYMKUEJK-CQSZACIVSA-N
MW425.53 g/mol
LogP2.72
Rot. Bonds4

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

1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (PubChem CID 8924588) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
PubChem CID8924588
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H35N3O6/c1-14(17(25)23-19(27)22-16-8-6-5-7-9-16)29-18(26)15-10-12-24(13-11-15)20(28)30-21(2,3)4/h14-16H,5-13H2,1-4H3,(H2,22,23,25,27)/t14-/m1/s1
InChIKeyOHRRWWCYMKUEJK-CQSZACIVSA-N
XLogP2.72
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863511
1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924509
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
cis-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 11921069
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932412
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 9307296
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
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (CID 8924588) is 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is C[C@@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The InChIKey is OHRRWWCYMKUEJK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-14(17(25)23-19(27)22-16-8-6-5-7-9-16)29-18(26)15-10-12-24(13-11-15)20(28)30-21(2,3)4/h14-16H,5-13H2,1-4H3,(H2,22,23,25,27)/t14-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8924588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).