(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

C21H23N5O7S — CID 22242830

IUPAC(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CN(c2nc(C(=O)NC3CCN(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)co2)C1
InChIInChI=1S/C21H23N5O7S/c1-13(27)34-17-9-25(10-17)20-23-18(12-32-20)19(28)22-15-6-7-24(8-15)21(29)33-11-14-2-4-16(5-3-14)26(30)31/h2-5,12,15,17H,6-11H2,1H3,(H,22,28)
InChIKeyCKLNMUWBRBKAQM-UHFFFAOYSA-N
MW489.51 g/mol
LogP2.19
Rot. Bonds7

About (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 22242830) has the molecular formula C21H23N5O7S and a molecular weight of 489.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID22242830
Molecular FormulaC21H23N5O7S
Molecular Weight489.51 g/mol
Exact Mass489.13
IUPAC Name(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(=O)SC1CN(c2nc(C(=O)NC3CCN(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)co2)C1
InChIInChI=1S/C21H23N5O7S/c1-13(27)34-17-9-25(10-17)20-23-18(12-32-20)19(28)22-15-6-7-24(8-15)21(29)33-11-14-2-4-16(5-3-14)26(30)31/h2-5,12,15,17H,6-11H2,1H3,(H,22,28)
InChIKeyCKLNMUWBRBKAQM-UHFFFAOYSA-N
XLogP2.19
TPSA148.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-[4-[[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]carbamoyl]-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154441850
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603
(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 151683533
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-formylpyrrolidine-1-carboxylate
CID 18638815
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[(1R)-1-hydroxy-3-[(3S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanylpropyl]pyrrolidine-1-carboxylate
CID 139659186
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142640268
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-cyanopyrrolidine-1-carboxylate
CID 57287687
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate (CID 22242830) is (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is CC(=O)SC1CN(c2nc(C(=O)NC3CCN(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)co2)C1.
What is the InChIKey of (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is CKLNMUWBRBKAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O7S/c1-13(27)34-17-9-25(10-17)20-23-18(12-32-20)19(28)22-15-6-7-24(8-15)21(29)33-11-14-2-4-16(5-3-14)26(30)31/h2-5,12,15,17H,6-11H2,1H3,(H,22,28).
What are the key properties of (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[[2-(3-acetylsulfanylazetidin-1-yl)-1,3-oxazole-4-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22242830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).