ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C18H26FNO5 — CID 122371939

IUPACethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@](F)(Cc1ccccc1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO5/c1-6-24-15(21)18(19,12-14-10-8-7-9-11-14)20(13-23-5)16(22)25-17(2,3)4/h7-11H,6,12-13H2,1-5H3/t18-/m0/s1
InChIKeyCQCYQCMWCLGPKB-SFHVURJKSA-N
MW355.41 g/mol
LogP3.30
Rot. Bonds7

About ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 122371939) has the molecular formula C18H26FNO5 and a molecular weight of 355.41 g/mol. Its IUPAC name is ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID122371939
Molecular FormulaC18H26FNO5
Molecular Weight355.41 g/mol
Exact Mass355.18
IUPAC Nameethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@](F)(Cc1ccccc1)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FNO5/c1-6-24-15(21)18(19,12-14-10-8-7-9-11-14)20(13-23-5)16(22)25-17(2,3)4/h7-11H,6,12-13H2,1-5H3/t18-/m0/s1
InChIKeyCQCYQCMWCLGPKB-SFHVURJKSA-N
XLogP3.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916747
3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
CID 102024392
ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethylbutanoate
CID 101053581
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl 2-amino-2-benzylbutanoate
CID 10857051
tert-butyl N-benzyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate;1,1,1-trifluoro-2-methylpropan-2-amine;hydrochloride
CID 158654393
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
methyl 2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 77265757
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 122371939) is ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@](F)(Cc1ccccc1)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is CQCYQCMWCLGPKB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26FNO5/c1-6-24-15(21)18(19,12-14-10-8-7-9-11-14)20(13-23-5)16(22)25-17(2,3)4/h7-11H,6,12-13H2,1-5H3/t18-/m0/s1.
What are the key properties of ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 355.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 122371939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).