tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate

C17H22N2O2 — CID 169498151

IUPACtert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3[nH]ccc23)C1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-8-12(11-19)13-5-4-6-15-14(13)7-9-18-15/h4-7,9,12,18H,8,10-11H2,1-3H3
InChIKeyWBKXQIBNHFVFLY-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.89
Rot. Bonds1

About tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate (PubChem CID 169498151) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
PubChem CID169498151
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc3[nH]ccc23)C1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-8-12(11-19)13-5-4-6-15-14(13)7-9-18-15/h4-7,9,12,18H,8,10-11H2,1-3H3
InChIKeyWBKXQIBNHFVFLY-UHFFFAOYSA-N
XLogP3.89
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole
CID 159357421
tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate
CID 163894718
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CID 170625506
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CID 138571293
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 3-(2-methyl-5-oxo-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 170985066
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-[4-(6-chloro-1H-indol-5-yl)phenyl]pyrrolidine-1-carboxylate
CID 141367619
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl 4-(2-methylquinolin-5-yl)piperidine-1-carboxylate
CID 59141009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate (CID 169498151) is tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc3[nH]ccc23)C1.
What is the InChIKey of tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is WBKXQIBNHFVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-10-8-12(11-19)13-5-4-6-15-14(13)7-9-18-15/h4-7,9,12,18H,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).