tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

C17H21N3O7 — CID 70672019

IUPACtert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(N)=O
InChIInChI=1S/C17H21N3O7/c1-17(2,3)27-16(23)19-9-12(8-13(19)14(18)21)26-15(22)10-4-6-11(7-5-10)20(24)25/h4-7,12-13H,8-9H2,1-3H3,(H2,18,21)/t12-,13-/m0/s1
InChIKeyANOGVTQKWKIKTG-STQMWFEESA-N
MW379.37 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 70672019) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID70672019
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Nametert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(N)=O
InChIInChI=1S/C17H21N3O7/c1-17(2,3)27-16(23)19-9-12(8-13(19)14(18)21)26-15(22)10-4-6-11(7-5-10)20(24)25/h4-7,12-13H,8-9H2,1-3H3,(H2,18,21)/t12-,13-/m0/s1
InChIKeyANOGVTQKWKIKTG-STQMWFEESA-N
XLogP1.61
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.61
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

tert-butyl 2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 143158318
tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 58535055
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 59165437
tert-butyl (2S,4R)-2-carbamoyl-4-carbamoyloxypyrrolidine-1-carboxylate
CID 56632300
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 6581811
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
CID 166758812
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (CID 70672019) is tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is ANOGVTQKWKIKTG-STQMWFEESA-N. The full InChI is InChI=1S/C17H21N3O7/c1-17(2,3)27-16(23)19-9-12(8-13(19)14(18)21)26-15(22)10-4-6-11(7-5-10)20(24)25/h4-7,12-13H,8-9H2,1-3H3,(H2,18,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70672019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).