tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate

C27H39NO2 — CID 10716471

IUPACtert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
SMILESCCCCC[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H39NO2/c1-6-7-10-19-25(20-26(29)30-27(3,4)5)28(21-23-15-11-8-12-16-23)22(2)24-17-13-9-14-18-24/h8-9,11-18,22,25H,6-7,10,19-21H2,1-5H3/t22-,25-/m1/s1
InChIKeyPDOXFYCRIFSRGZ-RCZVLFRGSA-N
MW409.61 g/mol
LogP6.93
Rot. Bonds11

About tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate

tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate (PubChem CID 10716471) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
PubChem CID10716471
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Nametert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
SMILESCCCCC[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H39NO2/c1-6-7-10-19-25(20-26(29)30-27(3,4)5)28(21-23-15-11-8-12-16-23)22(2)24-17-13-9-14-18-24/h8-9,11-18,22,25H,6-7,10,19-21H2,1-5H3/t22-,25-/m1/s1
InChIKeyPDOXFYCRIFSRGZ-RCZVLFRGSA-N
XLogP6.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-Ethyl-4-phenyl-1,2,3,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10547222
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182339
3-[(S)-1-Phenyl-propyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996093
3-[(S)-1-Phenyl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
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Butaverine
CID 189889
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
(3R)-3-(dimethylamino)-3-phenylpropanoic acid
CID 28743062

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate?
The IUPAC name of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate (CID 10716471) is tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate.
What is the SMILES notation for tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate?
The canonical SMILES for tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate is CCCCC[C@H](CC(=O)OC(C)(C)C)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate?
The InChIKey is PDOXFYCRIFSRGZ-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H39NO2/c1-6-7-10-19-25(20-26(29)30-27(3,4)5)28(21-23-15-11-8-12-16-23)22(2)24-17-13-9-14-18-24/h8-9,11-18,22,25H,6-7,10,19-21H2,1-5H3/t22-,25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate?
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate has a molecular weight of 409.61 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate is sourced from PubChem (CID 10716471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).