tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate

C23H28N4O6 — CID 70304712

IUPACtert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H28N4O6/c1-23(2,3)33-22(29)25-19(21(28)26-12-4-5-13-26)14-16-6-9-18(10-7-16)32-20-11-8-17(15-24-20)27(30)31/h6-11,15,19H,4-5,12-14H2,1-3H3,(H,25,29)/t19-/m0/s1
InChIKeyRGEDJZLPFNBRQW-IBGZPJMESA-N
MW456.50 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate (PubChem CID 70304712) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
PubChem CID70304712
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Nametert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H28N4O6/c1-23(2,3)33-22(29)25-19(21(28)26-12-4-5-13-26)14-16-6-9-18(10-7-16)32-20-11-8-17(15-24-20)27(30)31/h6-11,15,19H,4-5,12-14H2,1-3H3,(H,25,29)/t19-/m0/s1
InChIKeyRGEDJZLPFNBRQW-IBGZPJMESA-N
XLogP3.84
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 58648602
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
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tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
methyl 3-[4-[4-[(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phenyl]propanoate
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(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide
CID 25143118
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 59123920
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate
CID 20672092
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate (CID 70304712) is tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
The InChIKey is RGEDJZLPFNBRQW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O6/c1-23(2,3)33-22(29)25-19(21(28)26-12-4-5-13-26)14-16-6-9-18(10-7-16)32-20-11-8-17(15-24-20)27(30)31/h6-11,15,19H,4-5,12-14H2,1-3H3,(H,25,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate has a molecular weight of 456.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 70304712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).