2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C30H40FN3O6 — CID 146417348

IUPAC2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cccc(F)c3COC3(C)COC3)C2)nc2c1CCCN2
InChIInChI=1S/C30H40FN3O6/c1-30(18-38-19-30)40-17-24-22(8-5-10-25(24)31)27(29(35)36)34-13-11-21(16-34)39-14-4-3-7-20-15-26(37-2)23-9-6-12-32-28(23)33-20/h5,8,10,15,21,27H,3-4,6-7,9,11-14,16-19H2,1-2H3,(H,32,33)(H,35,36)/t21-,27?/m1/s1
InChIKeyFHUWAKTVICLSKG-XJQHNOHDSA-N
MW557.66 g/mol
LogP4.13
Rot. Bonds13

About 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417348) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417348
Molecular FormulaC30H40FN3O6
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cccc(F)c3COC3(C)COC3)C2)nc2c1CCCN2
InChIInChI=1S/C30H40FN3O6/c1-30(18-38-19-30)40-17-24-22(8-5-10-25(24)31)27(29(35)36)34-13-11-21(16-34)39-14-4-3-7-20-15-26(37-2)23-9-6-12-32-28(23)33-20/h5,8,10,15,21,27H,3-4,6-7,9,11-14,16-19H2,1-2H3,(H,32,33)(H,35,36)/t21-,27?/m1/s1
InChIKeyFHUWAKTVICLSKG-XJQHNOHDSA-N
XLogP4.13
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417348) is 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cccc(F)c3COC3(C)COC3)C2)nc2c1CCCN2.
What is the InChIKey of 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is FHUWAKTVICLSKG-XJQHNOHDSA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-30(18-38-19-30)40-17-24-22(8-5-10-25(24)31)27(29(35)36)34-13-11-21(16-34)39-14-4-3-7-20-15-26(37-2)23-9-6-12-32-28(23)33-20/h5,8,10,15,21,27H,3-4,6-7,9,11-14,16-19H2,1-2H3,(H,32,33)(H,35,36)/t21-,27?/m1/s1.
What are the key properties of 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 557.66 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).