ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

C18H27N3O4 — CID 66856329

IUPACethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CCOCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O4/c1-2-25-18(23)21-11-9-20(10-12-21)17(22)16(19)8-13-24-14-15-6-4-3-5-7-15/h3-7,16H,2,8-14,19H2,1H3/t16-/m0/s1
InChIKeyXNKBFUFZKKYSNP-INIZCTEOSA-N
MW349.43 g/mol
LogP1.22
Rot. Bonds7

About ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (PubChem CID 66856329) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
PubChem CID66856329
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](N)CCOCc2ccccc2)CC1
InChIInChI=1S/C18H27N3O4/c1-2-25-18(23)21-11-9-20(10-12-21)17(22)16(19)8-13-24-14-15-6-4-3-5-7-15/h3-7,16H,2,8-14,19H2,1H3/t16-/m0/s1
InChIKeyXNKBFUFZKKYSNP-INIZCTEOSA-N
XLogP1.22
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate chloride
CID 46863744
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
ethyl 4-(2-amino-4-cyanobutanoyl)piperazine-1-carboxylate
CID 67443707
benzyl aziridine-1-carboxylate;silane
CID 158496499
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (CID 66856329) is ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](N)CCOCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
The InChIKey is XNKBFUFZKKYSNP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-25-18(23)21-11-9-20(10-12-21)17(22)16(19)8-13-24-14-15-6-4-3-5-7-15/h3-7,16H,2,8-14,19H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66856329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).