tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

C25H31N3O9 — CID 59165437

IUPACtert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C25H31N3O9/c1-6-16-13-25(16,22(31)35-7-2)26-20(29)19-12-18(14-27(19)23(32)37-24(3,4)5)36-21(30)15-8-10-17(11-9-15)28(33)34/h6,8-11,16,18-19H,1,7,12-14H2,2-5H3,(H,26,29)/t16-,18-,19+,25-/m1/s1
InChIKeyMFPNGSKEDSSMEI-VDQVMUTISA-N
MW517.54 g/mol
LogP2.75
Rot. Bonds8

About tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 59165437) has the molecular formula C25H31N3O9 and a molecular weight of 517.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID59165437
Molecular FormulaC25H31N3O9
Molecular Weight517.54 g/mol
Exact Mass517.21
IUPAC Nametert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C25H31N3O9/c1-6-16-13-25(16,22(31)35-7-2)26-20(29)19-12-18(14-27(19)23(32)37-24(3,4)5)36-21(30)15-8-10-17(11-9-15)28(33)34/h6,8-11,16,18-19H,1,7,12-14H2,2-5H3,(H,26,29)/t16-,18-,19+,25-/m1/s1
InChIKeyMFPNGSKEDSSMEI-VDQVMUTISA-N
XLogP2.75
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-non-8-enoylpyrrolidin-3-yl] 4-nitrobenzoate
CID 59497221
tert-butyl (2S,4S)-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 58535055
[5-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 66870506
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 159150192
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
tert-butyl (2S,4S)-2-carbamoyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 70672019
[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[hex-5-enyl(methyl)carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;[(3S,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;N-methylhex-5-en-1-amine
CID 162046696
lithium;[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid;hydroxide
CID 158987041
[(3S,5S)-5-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 59104339
tert-butyl (2S)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58683482
tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59997122

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate (CID 59165437) is tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is MFPNGSKEDSSMEI-VDQVMUTISA-N. The full InChI is InChI=1S/C25H31N3O9/c1-6-16-13-25(16,22(31)35-7-2)26-20(29)19-12-18(14-27(19)23(32)37-24(3,4)5)36-21(30)15-8-10-17(11-9-15)28(33)34/h6,8-11,16,18-19H,1,7,12-14H2,2-5H3,(H,26,29)/t16-,18-,19+,25-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 517.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59165437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).