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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Related Compounds

tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
CID 174633578
(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid
CID 87981196
tert-butyl N-[[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]amino]carbamate
CID 175242602
benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
CID 58668676
tert-butyl N-[(1-methyl-2-oxopiperidin-3-yl)amino]carbamate
CID 174587021
tert-butyl N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 58689343
N-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]acetamide
CID 139474435
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 45154684
tert-butyl N-[(3R)-2-oxo-1-(7-phenylmethoxynaphthalen-1-yl)pyrrolidin-3-yl]carbamate
CID 90736393
tert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 91048658

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).