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

C29H38FN3O5 — CID 146417188

IUPAC2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(OCc2ccc(F)cc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)COC1
InChIInChI=1S/C29H38FN3O5/c1-29(18-36-19-29)38-17-21-7-9-22(30)15-25(21)26(28(34)35)33-13-11-24(16-33)37-14-3-2-6-23-10-8-20-5-4-12-31-27(20)32-23/h7-10,15,24,26H,2-6,11-14,16-19H2,1H3,(H,31,32)(H,34,35)/t24-,26?/m1/s1
InChIKeyNNLZJMWGMJELER-RMVMEJTISA-N
MW527.64 g/mol
LogP4.12
Rot. Bonds12

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

2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417188) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417188
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Name2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(OCc2ccc(F)cc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)COC1
InChIInChI=1S/C29H38FN3O5/c1-29(18-36-19-29)38-17-21-7-9-22(30)15-25(21)26(28(34)35)33-13-11-24(16-33)37-14-3-2-6-23-10-8-20-5-4-12-31-27(20)32-23/h7-10,15,24,26H,2-6,11-14,16-19H2,1H3,(H,31,32)(H,34,35)/t24-,26?/m1/s1
InChIKeyNNLZJMWGMJELER-RMVMEJTISA-N
XLogP4.12
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417188) is 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(OCc2ccc(F)cc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)COC1.
What is the InChIKey of 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is NNLZJMWGMJELER-RMVMEJTISA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-29(18-36-19-29)38-17-21-7-9-22(30)15-25(21)26(28(34)35)33-13-11-24(16-33)37-14-3-2-6-23-10-8-20-5-4-12-31-27(20)32-23/h7-10,15,24,26H,2-6,11-14,16-19H2,1H3,(H,31,32)(H,34,35)/t24-,26?/m1/s1.
What are the key properties of 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 527.64 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).