tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate

C18H22N2O3 — CID 177394660

IUPACtert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccc2ccccc21
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)20-11-6-9-15(20)16(21)19-12-10-13-7-4-5-8-14(13)19/h4-5,7-8,10,12,15H,6,9,11H2,1-3H3/t15-/m0/s1
InChIKeyDZDULMQQMYAZRQ-HNNXBMFYSA-N
MW314.38 g/mol
LogP3.68
Rot. Bonds1

About tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 177394660) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID177394660
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Nametert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccc2ccccc21
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)20-11-6-9-15(20)16(21)19-12-10-13-7-4-5-8-14(13)19/h4-5,7-8,10,12,15H,6,9,11H2,1-3H3/t15-/m0/s1
InChIKeyDZDULMQQMYAZRQ-HNNXBMFYSA-N
XLogP3.68
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
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CID 67890856
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2S)-2-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 36913333
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate (CID 177394660) is tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccc2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is DZDULMQQMYAZRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,3)23-17(22)20-11-6-9-15(20)16(21)19-12-10-13-7-4-5-8-14(13)19/h4-5,7-8,10,12,15H,6,9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(indole-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177394660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).