tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate

C17H20ClN3O4 — CID 121433433

IUPACtert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H20ClN3O4/c1-17(2,3)25-16(22)20-6-4-5-13(20)12-8-10-7-11(18)9-14(21(23)24)15(10)19-12/h7-9,13,19H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyHAPFGIAIHSAWRJ-ZDUSSCGKSA-N
MW365.82 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 121433433) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate
PubChem CID121433433
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Nametert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H20ClN3O4/c1-17(2,3)25-16(22)20-6-4-5-13(20)12-8-10-7-11(18)9-14(21(23)24)15(10)19-12/h7-9,13,19H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyHAPFGIAIHSAWRJ-ZDUSSCGKSA-N
XLogP4.80
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58425768
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tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
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CID 65142557
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
6-chloro-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroisoindole-2-carboxylic acid
CID 175518060
tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 158176511
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate (CID 121433433) is tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cc2cc(Cl)cc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is HAPFGIAIHSAWRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-17(2,3)25-16(22)20-6-4-5-13(20)12-8-10-7-11(18)9-14(21(23)24)15(10)19-12/h7-9,13,19H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 365.82 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-chloro-7-nitro-1H-indol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 121433433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).