benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate

C23H27N3O5 — CID 54293771

IUPACbenzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate
SMILESN[C@@H](Cc1ccccc1)C(=O)ONC(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H27N3O5/c24-20(15-17-7-3-1-4-8-17)22(28)31-25-21(27)19-11-13-26(14-12-19)23(29)30-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16,24H2,(H,25,27)/t20-/m0/s1
InChIKeyRZIRDQHWAIKPPT-FQEVSTJZSA-N
MW425.49 g/mol
LogP2.18
Rot. Bonds6

About benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate

benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate (PubChem CID 54293771) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate
PubChem CID54293771
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namebenzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate
SMILESN[C@@H](Cc1ccccc1)C(=O)ONC(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H27N3O5/c24-20(15-17-7-3-1-4-8-17)22(28)31-25-21(27)19-11-13-26(14-12-19)23(29)30-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16,24H2,(H,25,27)/t20-/m0/s1
InChIKeyRZIRDQHWAIKPPT-FQEVSTJZSA-N
XLogP2.18
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
benzyl 4-[[(1S)-1-cyclopropylethyl]carbamoyl]piperidine-1-carboxylate
CID 94177956
benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
CID 3416715
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
CID 3776046
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate (CID 54293771) is benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate is N[C@@H](Cc1ccccc1)C(=O)ONC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate?
The InChIKey is RZIRDQHWAIKPPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O5/c24-20(15-17-7-3-1-4-8-17)22(28)31-25-21(27)19-11-13-26(14-12-19)23(29)30-16-18-9-5-2-6-10-18/h1-10,19-20H,11-16,24H2,(H,25,27)/t20-/m0/s1.
What are the key properties of benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate?
benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2S)-2-amino-3-phenylpropanoyl]oxycarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 54293771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).