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

C27H34FN3O4 — CID 146433047

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

(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433047) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146433047
• Molecular Formula: C27H34FN3O4
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.25
• IUPAC Name: (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C27H34FN3O4/c28-22-16-31(25(27(32)33)21-8-1-2-9-23(21)35-20-12-13-20)17-24(22)34-15-4-3-7-19-11-10-18-6-5-14-29-26(18)30-19/h1-2,8-11,20,22,24-25H,3-7,12-17H2,(H,29,30)(H,32,33)/t22-,24+,25+/m1/s1
• InChIKey: CKLUAPYKBFYVRC-VJTSUQJLSA-N
• XLogP: 4.17
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146433047) is (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[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-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is CKLUAPYKBFYVRC-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H34FN3O4/c28-22-16-31(25(27(32)33)21-8-1-2-9-23(21)35-20-12-13-20)17-24(22)34-15-4-3-7-19-11-10-18-6-5-14-29-26(18)30-19/h1-2,8-11,20,22,24-25H,3-7,12-17H2,(H,29,30)(H,32,33)/t22-,24+,25+/m1/s1.

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

(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 483.58 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).