tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C21H28N4O5S — CID 67507056

IUPACtert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCc3ccc([N+](=O)[O-])cc32)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C21H28N4O5S/c1-21(2,3)30-20(27)24-12-16(11-18(24)19(26)22-8-9-31-13-22)23-7-6-14-4-5-15(25(28)29)10-17(14)23/h4-5,10,16,18H,6-9,11-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyPQQQYKAHNPFRCI-WMZOPIPTSA-N
MW448.55 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507056) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507056
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nametert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCc3ccc([N+](=O)[O-])cc32)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C21H28N4O5S/c1-21(2,3)30-20(27)24-12-16(11-18(24)19(26)22-8-9-31-13-22)23-7-6-14-4-5-15(25(28)29)10-17(14)23/h4-5,10,16,18H,6-9,11-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyPQQQYKAHNPFRCI-WMZOPIPTSA-N
XLogP2.87
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 (2S,4S)-4-(3,4-dihydro-2H-quinolin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506946
tert-butyl (2S,4S)-4-[4-(3,4-dichlorophenyl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507297
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl (2S,4S)-4-[4-(5-carbamoyl-2-pyridinyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506803
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl (2S,4S)-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507128
ethyl 4-(4-fluorophenyl)-1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67506437
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl 5-[2-(hydroxymethyl)-4-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507056) is tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCc3ccc([N+](=O)[O-])cc32)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is PQQQYKAHNPFRCI-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-21(2,3)30-20(27)24-12-16(11-18(24)19(26)22-8-9-31-13-22)23-7-6-14-4-5-15(25(28)29)10-17(14)23/h4-5,10,16,18H,6-9,11-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(6-nitro-2,3-dihydroindol-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).