tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate

C23H31F2N3O3 — CID 146425671

IUPACtert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(CCCCC(F)(F)C2CCN(C(=O)OC(C)(C)C)C2)nc2ncccc12
InChIInChI=1S/C23H31F2N3O3/c1-22(2,3)31-21(29)28-13-10-16(15-28)23(24,25)11-6-5-8-17-14-19(30-4)18-9-7-12-26-20(18)27-17/h7,9,12,14,16H,5-6,8,10-11,13,15H2,1-4H3
InChIKeyDFSDCUXSTNWMQC-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate (PubChem CID 146425671) has the molecular formula C23H31F2N3O3 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
PubChem CID146425671
Molecular FormulaC23H31F2N3O3
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Nametert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(CCCCC(F)(F)C2CCN(C(=O)OC(C)(C)C)C2)nc2ncccc12
InChIInChI=1S/C23H31F2N3O3/c1-22(2,3)31-21(29)28-13-10-16(15-28)23(24,25)11-6-5-8-17-14-19(30-4)18-9-7-12-26-20(18)27-17/h7,9,12,14,16H,5-6,8,10-11,13,15H2,1-4H3
InChIKeyDFSDCUXSTNWMQC-UHFFFAOYSA-N
XLogP5.24
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate
CID 146423056
tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
CID 175125856
tert-butyl 3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425628
tert-butyl (3R)-3-(1,1-difluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146425699
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 3-[1H-imidazo[4,5-b]pyridin-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647129
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate (CID 146425671) is tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate is COc1cc(CCCCC(F)(F)C2CCN(C(=O)OC(C)(C)C)C2)nc2ncccc12.
What is the InChIKey of tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
The InChIKey is DFSDCUXSTNWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O3/c1-22(2,3)31-21(29)28-13-10-16(15-28)23(24,25)11-6-5-8-17-14-19(30-4)18-9-7-12-26-20(18)27-17/h7,9,12,14,16H,5-6,8,10-11,13,15H2,1-4H3.
What are the key properties of tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146425671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).