ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate

C20H30N2O4 — CID 44603980

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate
SMILESCCOC(=O)CN(CC/C=N/[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4/c1-6-25-18(23)15-22(19(24)26-20(3,4)5)14-10-13-21-16(2)17-11-8-7-9-12-17/h7-9,11-13,16H,6,10,14-15H2,1-5H3/b21-13+/t16-/m1/s1
InChIKeyFPKHWRHYKAHENH-WMRWHDLOSA-N
MW362.47 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate (PubChem CID 44603980) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate
PubChem CID44603980
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate
SMILESCCOC(=O)CN(CC/C=N/[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4/c1-6-25-18(23)15-22(19(24)26-20(3,4)5)14-10-13-21-16(2)17-11-8-7-9-12-17/h7-9,11-13,16H,6,10,14-15H2,1-5H3/b21-13+/t16-/m1/s1
InChIKeyFPKHWRHYKAHENH-WMRWHDLOSA-N
XLogP4.01
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Ethoxycarbonylmethyl-3-benzylaminomethylenepyrrolidine-2,4-dione
CID 135403708
Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
Ethyl 2,4-dioxo-3-(((1-methyl-2-phenylethyl)amino)methylene)-1-pyrrolidineacetate
CID 135744230
(R)-Ethyl 2-(N-(1-phenylethyl)formamido)acetate
CID 12408729
Ethyl N-formyl-N-(1-phenylethyl)glycinate
CID 297425
(s)-[But-3-enyl-(1-phenyl-ethyl)-amino]-acetic acid ethyl ester
CID 10956339
(R)-[But-3-enyl-(1-phenyl-ethyl)-amino]-acetic acid ethyl ester
CID 11161306
N-[(1,1-dimethylethoxy)carbonyl]-N-(phenylmethyl)glycine methyl ester
CID 25265873
N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 11110418
tert-butyl (4S)-4-(benzyliminomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11347712
N-benzyl-1-[(4R,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 15441177
N-benzyl-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 24755424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate (CID 44603980) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate is CCOC(=O)CN(CC/C=N/[C@H](C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate?
The InChIKey is FPKHWRHYKAHENH-WMRWHDLOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-6-25-18(23)15-22(19(24)26-20(3,4)5)14-10-13-21-16(2)17-11-8-7-9-12-17/h7-9,11-13,16H,6,10,14-15H2,1-5H3/b21-13+/t16-/m1/s1.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate has a molecular weight of 362.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(1R)-1-phenylethyl]iminopropyl]amino]acetate is sourced from PubChem (CID 44603980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).