[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C26H35N3O4 — CID 30803642

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O4/c1-17(23(30)28-26-14-18-11-19(15-26)13-20(12-18)16-26)33-24(31)21-7-9-29(10-8-21)25(32)27-22-5-3-2-4-6-22/h2-6,17-21H,7-16H2,1H3,(H,27,32)(H,28,30)/t17-,18?,19?,20?,26?/m1/s1
InChIKeyYWHPPUPUJXMDQS-ZFGQVMFLSA-N
MW453.58 g/mol
LogP3.95
Rot. Bonds5

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 30803642) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID30803642
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O4/c1-17(23(30)28-26-14-18-11-19(15-26)13-20(12-18)16-26)33-24(31)21-7-9-29(10-8-21)25(32)27-22-5-3-2-4-6-22/h2-6,17-21H,7-16H2,1H3,(H,27,32)(H,28,30)/t17-,18?,19?,20?,26?/m1/s1
InChIKeyYWHPPUPUJXMDQS-ZFGQVMFLSA-N
XLogP3.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630
[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30016751
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 8020130
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836607
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 8888135
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899067
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836618
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 30803642) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is YWHPPUPUJXMDQS-ZFGQVMFLSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-17(23(30)28-26-14-18-11-19(15-26)13-20(12-18)16-26)33-24(31)21-7-9-29(10-8-21)25(32)27-22-5-3-2-4-6-22/h2-6,17-21H,7-16H2,1H3,(H,27,32)(H,28,30)/t17-,18?,19?,20?,26?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 30803642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).