tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate

C21H23FN4O5 — CID 174476316

IUPACtert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H]1CCN(c2ccc(-c3ccccc3)c([N+](=O)[O-])c2F)C1=O
InChIInChI=1S/C21H23FN4O5/c1-21(2,3)31-20(28)24-23-15-11-12-25(19(15)27)16-10-9-14(13-7-5-4-6-8-13)18(17(16)22)26(29)30/h4-10,15,23H,11-12H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyUGKUAYHGDVFAET-HNNXBMFYSA-N
MW430.44 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate

tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate (PubChem CID 174476316) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate
PubChem CID174476316
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Nametert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H]1CCN(c2ccc(-c3ccccc3)c([N+](=O)[O-])c2F)C1=O
InChIInChI=1S/C21H23FN4O5/c1-21(2,3)31-20(28)24-23-15-11-12-25(19(15)27)16-10-9-14(13-7-5-4-6-8-13)18(17(16)22)26(29)30/h4-10,15,23H,11-12H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyUGKUAYHGDVFAET-HNNXBMFYSA-N
XLogP3.54
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate (CID 174476316) is tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NN[C@H]1CCN(c2ccc(-c3ccccc3)c([N+](=O)[O-])c2F)C1=O.
What is the InChIKey of tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate?
The InChIKey is UGKUAYHGDVFAET-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN4O5/c1-21(2,3)31-20(28)24-23-15-11-12-25(19(15)27)16-10-9-14(13-7-5-4-6-8-13)18(17(16)22)26(29)30/h4-10,15,23H,11-12H2,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate?
tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate has a molecular weight of 430.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 174476316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).