(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C27H35N3O4 — CID 130454058

IUPAC(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
InChIInChI=1S/C27H35N3O4/c31-26(32)14-22(21-3-1-5-24(13-21)34-25-17-33-18-25)16-30-12-10-19(15-30)6-8-23-9-7-20-4-2-11-28-27(20)29-23/h1,3,5,7,9,13,19,22,25H,2,4,6,8,10-12,14-18H2,(H,28,29)(H,31,32)/t19-,22-/m1/s1
InChIKeyZDUUJAZQZQAJEO-DENIHFKCSA-N
MW465.59 g/mol
LogP3.73
Rot. Bonds10

About (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 130454058) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID130454058
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
InChIInChI=1S/C27H35N3O4/c31-26(32)14-22(21-3-1-5-24(13-21)34-25-17-33-18-25)16-30-12-10-19(15-30)6-8-23-9-7-20-4-2-11-28-27(20)29-23/h1,3,5,7,9,13,19,22,25H,2,4,6,8,10-12,14-18H2,(H,28,29)(H,31,32)/t19-,22-/m1/s1
InChIKeyZDUUJAZQZQAJEO-DENIHFKCSA-N
XLogP3.73
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 130454058) is (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1.
What is the InChIKey of (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is ZDUUJAZQZQAJEO-DENIHFKCSA-N. The full InChI is InChI=1S/C27H35N3O4/c31-26(32)14-22(21-3-1-5-24(13-21)34-25-17-33-18-25)16-30-12-10-19(15-30)6-8-23-9-7-20-4-2-11-28-27(20)29-23/h1,3,5,7,9,13,19,22,25H,2,4,6,8,10-12,14-18H2,(H,28,29)(H,31,32)/t19-,22-/m1/s1.
What are the key properties of (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 465.59 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(oxetan-3-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 130454058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).