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

C28H36FN3O4 — CID 146431864

IUPAC(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36FN3O4/c29-20-9-11-23(25-7-4-16-36-25)24(17-20)26(28(33)34)32-14-12-22(18-32)35-15-2-1-6-21-10-8-19-5-3-13-30-27(19)31-21/h8-11,17,22,25-26H,1-7,12-16,18H2,(H,30,31)(H,33,34)/t22-,25+,26+/m1/s1
InChIKeyMWUSVJFHYGRQET-RZFJZAQRSA-N
MW497.61 g/mol
LogP4.67
Rot. Bonds10

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

(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431864) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146431864
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H36FN3O4/c29-20-9-11-23(25-7-4-16-36-25)24(17-20)26(28(33)34)32-14-12-22(18-32)35-15-2-1-6-21-10-8-19-5-3-13-30-27(19)31-21/h8-11,17,22,25-26H,1-7,12-16,18H2,(H,30,31)(H,33,34)/t22-,25+,26+/m1/s1
InChIKeyMWUSVJFHYGRQET-RZFJZAQRSA-N
XLogP4.67
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]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 (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431864) is (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]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 (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]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 (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is MWUSVJFHYGRQET-RZFJZAQRSA-N. The full InChI is InChI=1S/C28H36FN3O4/c29-20-9-11-23(25-7-4-16-36-25)24(17-20)26(28(33)34)32-14-12-22(18-32)35-15-2-1-6-21-10-8-19-5-3-13-30-27(19)31-21/h8-11,17,22,25-26H,1-7,12-16,18H2,(H,30,31)(H,33,34)/t22-,25+,26+/m1/s1.
What are the key properties of (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]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 497.61 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]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 146431864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).