methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H23FN2O5 — CID 176524539

IUPACmethyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1(F)C(=C=O)NC2=CC=CCC21)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O5/c1-17(2,3)26-16(24)21-13(15(23)25-4)9-18(19)11-7-5-6-8-12(11)20-14(18)10-22/h5-6,8,11,13,20H,7,9H2,1-4H3,(H,21,24)/t11?,13-,18?/m0/s1
InChIKeyOPEXWXXUJJROSR-HLZQHVJHSA-N
MW366.39 g/mol
LogP1.93
Rot. Bonds4

About methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 176524539) has the molecular formula C18H23FN2O5 and a molecular weight of 366.39 g/mol. Its IUPAC name is methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID176524539
Molecular FormulaC18H23FN2O5
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Namemethyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1(F)C(=C=O)NC2=CC=CCC21)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O5/c1-17(2,3)26-16(24)21-13(15(23)25-4)9-18(19)11-7-5-6-8-12(11)20-14(18)10-22/h5-6,8,11,13,20H,7,9H2,1-4H3,(H,21,24)/t11?,13-,18?/m0/s1
InChIKeyOPEXWXXUJJROSR-HLZQHVJHSA-N
XLogP1.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233648
methyl 3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233636
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
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CID 10556298
methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl 3-(1,4a-dimethyl-3-oxo-4,5-dihydro-2H-quinoxalin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170632499
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CID 10742285
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(oxomethylidene)-1,3-dihydropyrrolo[2,3-b]pyridin-3-yl]propanoate
CID 176524525
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 176524539) is methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1(F)C(=C=O)NC2=CC=CCC21)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OPEXWXXUJJROSR-HLZQHVJHSA-N. The full InChI is InChI=1S/C18H23FN2O5/c1-17(2,3)26-16(24)21-13(15(23)25-4)9-18(19)11-7-5-6-8-12(11)20-14(18)10-22/h5-6,8,11,13,20H,7,9H2,1-4H3,(H,21,24)/t11?,13-,18?/m0/s1.
What are the key properties of methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 366.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-fluoro-2-(oxomethylidene)-3a,4-dihydro-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 176524539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).