tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate

C22H33N3O5 — CID 9425375

IUPACtert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H33N3O5/c1-14-8-7-9-18(15(14)2)29-16(3)19(26)23-24-20(27)17-10-12-25(13-11-17)21(28)30-22(4,5)6/h7-9,16-17H,10-13H2,1-6H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyXFHJXBBUPXEOFF-MRXNPFEDSA-N
MW419.52 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 9425375) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate
PubChem CID9425375
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCc1cccc(O[C@H](C)C(=O)NNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C22H33N3O5/c1-14-8-7-9-18(15(14)2)29-16(3)19(26)23-24-20(27)17-10-12-25(13-11-17)21(28)30-22(4,5)6/h7-9,16-17H,10-13H2,1-6H3,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyXFHJXBBUPXEOFF-MRXNPFEDSA-N
XLogP2.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate (CID 9425375) is tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate is Cc1cccc(O[C@H](C)C(=O)NNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is XFHJXBBUPXEOFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-14-8-7-9-18(15(14)2)29-16(3)19(26)23-24-20(27)17-10-12-25(13-11-17)21(28)30-22(4,5)6/h7-9,16-17H,10-13H2,1-6H3,(H,23,26)(H,24,27)/t16-/m1/s1.
What are the key properties of tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 9425375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).