ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate

C21H27NO2 — CID 11255822

IUPACethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
SMILESCCOC(=O)C[C@@H](C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-4-24-21(23)15-17(2)22(16-19-11-7-5-8-12-19)18(3)20-13-9-6-10-14-20/h5-14,17-18H,4,15-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyRZVIPCXNHQMOPX-QZTJIDSGSA-N
MW325.45 g/mol
LogP4.59
Rot. Bonds8

About ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate

ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate (PubChem CID 11255822) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
PubChem CID11255822
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nameethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate
SMILESCCOC(=O)C[C@@H](C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-4-24-21(23)15-17(2)22(16-19-11-7-5-8-12-19)18(3)20-13-9-6-10-14-20/h5-14,17-18H,4,15-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyRZVIPCXNHQMOPX-QZTJIDSGSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
Ethyl 1-(4-biphenylylmethyl)-4-piperidinecarboxylate
CID 765234
Ethyl 1-(4-biphenylylmethyl)-3-piperidinecarboxylate
CID 2838654
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
(S)-2-Dibenzylamino-propionaldehyde
CID 11107860
N-(3-Methoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alanine methyl ester
CID 12405801
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
1-Phenethyl-4-propionyloxypiperidine
CID 91725431
Ethyl 1-(2-methylbenzyl)-3-piperidinecarboxylate
CID 2837947
Ethyl 1-(2-methylbenzyl)-4-piperidinecarboxylate
CID 764682

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
The IUPAC name of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate (CID 11255822) is ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate.
What is the SMILES notation for ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
The canonical SMILES for ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate is CCOC(=O)C[C@@H](C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
The InChIKey is RZVIPCXNHQMOPX-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-24-21(23)15-17(2)22(16-19-11-7-5-8-12-19)18(3)20-13-9-6-10-14-20/h5-14,17-18H,4,15-16H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate?
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate has a molecular weight of 325.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 11255822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).