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

C28H36FN3O3 — CID 130467793

IUPAC(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIInChI=1S/C28H36FN3O3/c29-28(10-8-25-7-6-20-5-2-12-30-27(20)31-25)11-13-32(19-28)17-24(16-26(33)34)22-4-1-3-21(15-22)23-9-14-35-18-23/h1,3-4,6-7,15,23-24H,2,5,8-14,16-19H2,(H,30,31)(H,33,34)/t23?,24-,28+/m1/s1
InChIKeyBQBROSMQFPQUDS-PGJXCGDNSA-N
MW481.61 g/mol
LogP4.55
Rot. Bonds9

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

(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid (PubChem CID 130467793) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid
PubChem CID130467793
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIInChI=1S/C28H36FN3O3/c29-28(10-8-25-7-6-20-5-2-12-30-27(20)31-25)11-13-32(19-28)17-24(16-26(33)34)22-4-1-3-21(15-22)23-9-14-35-18-23/h1,3-4,6-7,15,23-24H,2,5,8-14,16-19H2,(H,30,31)(H,33,34)/t23?,24-,28+/m1/s1
InChIKeyBQBROSMQFPQUDS-PGJXCGDNSA-N
XLogP4.55
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 10049569
CID 10049569
CID 10200045
CID 10200045
CID 86272865
CID 86272865
CID 118978102
CID 118978102
CID 121245322
CID 121245322
CID 121246727
CID 121246727
CID 130454093
CID 130454093
CID 145984499
CID 145984499
CID 20691527
CID 20691527
CID 121242162
CID 121242162
CID 121245350
CID 121245350
CID 121247103
CID 121247103

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid?
The IUPAC name of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid (CID 130467793) is (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid.
What is the SMILES notation for (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid?
The canonical SMILES for (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid is O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1.
What is the InChIKey of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid?
The InChIKey is BQBROSMQFPQUDS-PGJXCGDNSA-N. The full InChI is InChI=1S/C28H36FN3O3/c29-28(10-8-25-7-6-20-5-2-12-30-27(20)31-25)11-13-32(19-28)17-24(16-26(33)34)22-4-1-3-21(15-22)23-9-14-35-18-23/h1,3-4,6-7,15,23-24H,2,5,8-14,16-19H2,(H,30,31)(H,33,34)/t23?,24-,28+/m1/s1.
What are the key properties of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid?
(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid has a molecular weight of 481.61 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxolan-3-yl)phenyl]butanoic acid is sourced from PubChem (CID 130467793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).