benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate

C23H25FN2O5 — CID 58668676

IUPACbenzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C(=O)OCc3ccccc3)cc2F)C1=O
InChIInChI=1S/C23H25FN2O5/c1-23(2,3)31-22(29)25-18-11-12-26(20(18)27)19-10-9-16(13-17(19)24)21(28)30-14-15-7-5-4-6-8-15/h4-10,13,18H,11-12,14H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyIVOJCHMXUUNNMT-SFHVURJKSA-N
MW428.46 g/mol
LogP3.81
Rot. Bonds5

About benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate

benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 58668676) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
PubChem CID58668676
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Namebenzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C(=O)OCc3ccccc3)cc2F)C1=O
InChIInChI=1S/C23H25FN2O5/c1-23(2,3)31-22(29)25-18-11-12-26(20(18)27)19-10-9-16(13-17(19)24)21(28)30-14-15-7-5-4-6-8-15/h4-10,13,18H,11-12,14H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyIVOJCHMXUUNNMT-SFHVURJKSA-N
XLogP3.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate (CID 58668676) is benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C(=O)OCc3ccccc3)cc2F)C1=O.
What is the InChIKey of benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is IVOJCHMXUUNNMT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-23(2,3)31-22(29)25-18-11-12-26(20(18)27)19-10-9-16(13-17(19)24)21(28)30-14-15-7-5-4-6-8-15/h4-10,13,18H,11-12,14H2,1-3H3,(H,25,29)/t18-/m0/s1.
What are the key properties of benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate?
benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 428.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 58668676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).