tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate

C18H23N3O2 — CID 156685077

IUPACtert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cccc3ncccc23)C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-13(12-21)20-16-8-4-7-15-14(16)6-5-10-19-15/h4-8,10,13,20H,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyJQXLIWGXTBVEGQ-ZDUSSCGKSA-N
MW313.40 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate (PubChem CID 156685077) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
PubChem CID156685077
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Nametert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cccc3ncccc23)C1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-13(12-21)20-16-8-4-7-15-14(16)6-5-10-19-15/h4-8,10,13,20H,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyJQXLIWGXTBVEGQ-ZDUSSCGKSA-N
XLogP3.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
CID 175301027
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(8-phenylmethoxyquinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301037
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049
tert-butyl 3-[[8-(pyridin-4-ylcarbamoyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 175300892
tert-butyl (3R)-3-(quinolin-4-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 164884595
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate (CID 156685077) is tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2cccc3ncccc23)C1.
What is the InChIKey of tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is JQXLIWGXTBVEGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-13(12-21)20-16-8-4-7-15-14(16)6-5-10-19-15/h4-8,10,13,20H,9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 156685077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).