(2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid

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

(2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid (PubChem CID 146427988) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name	(2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid
PubChem CID	146427988
Molecular Formula	C30H40FN3O4
Molecular Weight	525.67 g/mol
Exact Mass	525.30
IUPAC Name	(2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid
SMILES	O=C(O)[C@@H](Cc1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChI	InChI=1S/C30H40FN3O4/c31-23-10-12-26(28-8-2-4-17-38-28)22(18-23)19-27(30(35)36)34-15-13-25(20-34)37-16-3-1-7-24-11-9-21-6-5-14-32-29(21)33-24/h9-12,18,25,27-28H,1-8,13-17,19-20H2,(H,32,33)(H,35,36)/t25-,27-,28+/m1/s1
InChIKey	CIBQPEUAUHCFLH-KZQOYIJHSA-N
XLogP	4.93
TPSA	83.92 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid (CID 146427988) is (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](Cc1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid?

The InChIKey is CIBQPEUAUHCFLH-KZQOYIJHSA-N. The full InChI is InChI=1S/C30H40FN3O4/c31-23-10-12-26(28-8-2-4-17-38-28)22(18-23)19-27(30(35)36)34-15-13-25(20-34)37-16-3-1-7-24-11-9-21-6-5-14-32-29(21)33-24/h9-12,18,25,27-28H,1-8,13-17,19-20H2,(H,32,33)(H,35,36)/t25-,27-,28+/m1/s1.

What are the key properties of (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid?

(2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid has a molecular weight of 525.67 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 146427988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).