tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate

C21H33N3O3S — CID 146427973

IUPACtert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCC2CCc3cccnc3N2S)C1
InChIInChI=1S/C21H33N3O3S/c1-21(2,3)27-20(25)23-13-11-18(15-23)26-14-5-4-8-17-10-9-16-7-6-12-22-19(16)24(17)28/h6-7,12,17-18,28H,4-5,8-11,13-15H2,1-3H3/t17?,18-/m1/s1
InChIKeyDQQBWCNLFZTWBB-QRWMCTBCSA-N
MW407.58 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate (PubChem CID 146427973) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
PubChem CID146427973
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Nametert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCC2CCc3cccnc3N2S)C1
InChIInChI=1S/C21H33N3O3S/c1-21(2,3)27-20(25)23-13-11-18(15-23)26-14-5-4-8-17-10-9-16-7-6-12-22-19(16)24(17)28/h6-7,12,17-18,28H,4-5,8-11,13-15H2,1-3H3/t17?,18-/m1/s1
InChIKeyDQQBWCNLFZTWBB-QRWMCTBCSA-N
XLogP4.24
TPSA54.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[4-[1-[(R)-tert-butylsulfinyl]-3,4-dihydro-2H-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate;7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline;trihydrochloride
CID 161092734
tert-butyl (3R)-3-[4-[(2R)-5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate
CID 146417264
tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
CID 175125856
tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate
CID 146433719
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938
tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 158337733
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
CID 123921751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate (CID 146427973) is tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OCCCCC2CCc3cccnc3N2S)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
The InChIKey is DQQBWCNLFZTWBB-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-21(2,3)27-20(25)23-13-11-18(15-23)26-14-5-4-8-17-10-9-16-7-6-12-22-19(16)24(17)28/h6-7,12,17-18,28H,4-5,8-11,13-15H2,1-3H3/t17?,18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate has a molecular weight of 407.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146427973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).