3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid

C25H29FN2O4 — CID 67183099

IUPAC3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1cccc(F)c1
InChIInChI=1S/C25H29FN2O4/c26-20-5-1-3-17(11-20)16-27(24(30)15-25(31)32)9-10-28-21-7-8-22(28)13-19(12-21)18-4-2-6-23(29)14-18/h1-6,11,14,19,21-22,29H,7-10,12-13,15-16H2,(H,31,32)/t19?,21-,22+
InChIKeyOVGHJHDJWQPIDD-XDNSSPFJSA-N
MW440.52 g/mol
LogP3.75
Rot. Bonds8

About 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid

3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid (PubChem CID 67183099) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
PubChem CID67183099
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1cccc(F)c1
InChIInChI=1S/C25H29FN2O4/c26-20-5-1-3-17(11-20)16-27(24(30)15-25(31)32)9-10-28-21-7-8-22(28)13-19(12-21)18-4-2-6-23(29)14-18/h1-6,11,14,19,21-22,29H,7-10,12-13,15-16H2,(H,31,32)/t19?,21-,22+
InChIKeyOVGHJHDJWQPIDD-XDNSSPFJSA-N
XLogP3.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207404
(3R)-3-[(3S,4S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 118217204
N-benzyl-2-hydroxy-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183718
3-[(1R,5R)-8-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 137632188
3-[cyclohexylmethyl-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid
CID 67183097
methyl 4-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoate
CID 67183117
N-benzyl-N-[(2R)-1-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-2-yl]acetamide
CID 67183336
2-hydroxy-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 67183544
N-benzyl-2-ethyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]butanamide
CID 67183597
4-[cyclohexylmethyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
CID 67183646
N-[(3-fluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-methylbutanamide
CID 67183698
N-[(2,6-difluorophenyl)methyl]-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183703

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid (CID 67183099) is 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
The InChIKey is OVGHJHDJWQPIDD-XDNSSPFJSA-N. The full InChI is InChI=1S/C25H29FN2O4/c26-20-5-1-3-17(11-20)16-27(24(30)15-25(31)32)9-10-28-21-7-8-22(28)13-19(12-21)18-4-2-6-23(29)14-18/h1-6,11,14,19,21-22,29H,7-10,12-13,15-16H2,(H,31,32)/t19?,21-,22+.
What are the key properties of 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid?
3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid has a molecular weight of 440.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 67183099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).