ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate

C23H23FN2O6 — CID 138546340

IUPACethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@](C)(c2cc(NC(=O)OCc3ccccc3)ccc2F)NC1=O
InChIInChI=1S/C23H23FN2O6/c1-3-31-21(29)19-18(27)12-23(2,26-20(19)28)16-11-15(9-10-17(16)24)25-22(30)32-13-14-7-5-4-6-8-14/h4-11,19H,3,12-13H2,1-2H3,(H,25,30)(H,26,28)/t19?,23-/m0/s1
InChIKeyQUWHYIHZEIZMDP-BVHINDKJSA-N
MW442.44 g/mol
LogP3.06
Rot. Bonds6

About ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate

ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate (PubChem CID 138546340) has the molecular formula C23H23FN2O6 and a molecular weight of 442.44 g/mol. Its IUPAC name is ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate
PubChem CID138546340
Molecular FormulaC23H23FN2O6
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Nameethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@](C)(c2cc(NC(=O)OCc3ccccc3)ccc2F)NC1=O
InChIInChI=1S/C23H23FN2O6/c1-3-31-21(29)19-18(27)12-23(2,26-20(19)28)16-11-15(9-10-17(16)24)25-22(30)32-13-14-7-5-4-6-8-14/h4-11,19H,3,12-13H2,1-2H3,(H,25,30)(H,26,28)/t19?,23-/m0/s1
InChIKeyQUWHYIHZEIZMDP-BVHINDKJSA-N
XLogP3.06
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[(7S)-2,7-dimethyl-5-oxo-6,8-dihydropyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]carbamate
CID 118974677
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]carbamate
CID 51351978
ethyl 7-[3,3-dimethyl-2-oxo-5-(phenylmethoxycarbonylamino)indol-1-yl]heptanoate
CID 139959841
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219805
benzyl N-(2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl)carbamate
CID 110405630
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
CID 140988545
benzyl N-(2-methylsulfanyl-4-pyridinyl)carbamate
CID 166160888
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate?
The IUPAC name of ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate (CID 138546340) is ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate is CCOC(=O)C1C(=O)C[C@@](C)(c2cc(NC(=O)OCc3ccccc3)ccc2F)NC1=O.
What is the InChIKey of ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate?
The InChIKey is QUWHYIHZEIZMDP-BVHINDKJSA-N. The full InChI is InChI=1S/C23H23FN2O6/c1-3-31-21(29)19-18(27)12-23(2,26-20(19)28)16-11-15(9-10-17(16)24)25-22(30)32-13-14-7-5-4-6-8-14/h4-11,19H,3,12-13H2,1-2H3,(H,25,30)(H,26,28)/t19?,23-/m0/s1.
What are the key properties of ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate?
ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[2-fluoro-5-(phenylmethoxycarbonylamino)phenyl]-6-methyl-2,4-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 138546340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).