(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C31H40FNO4 — CID 44610739

IUPAC(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H](C(=O)O)[C@@H]32)cc1F
InChIInChI=1S/C31H40FNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20-,21-,24+,25-,27+,28-,29-/m1/s1
InChIKeyOLALWTFFZKWKBI-GQRCEMNMSA-N
MW509.66 g/mol
LogP5.25
Rot. Bonds11

About (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 44610739) has the molecular formula C31H40FNO4 and a molecular weight of 509.66 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
PubChem CID44610739
Molecular FormulaC31H40FNO4
Molecular Weight509.66 g/mol
Exact Mass509.29
IUPAC Name(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H](C(=O)O)[C@@H]32)cc1F
InChIInChI=1S/C31H40FNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20-,21-,24+,25-,27+,28-,29-/m1/s1
InChIKeyOLALWTFFZKWKBI-GQRCEMNMSA-N
XLogP5.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 44610739) is (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2[C@@H]2C[C@@H]3C[C@H]2[C@H]2[C@H](C(=O)O)[C@@H]32)cc1F.
What is the InChIKey of (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The InChIKey is OLALWTFFZKWKBI-GQRCEMNMSA-N. The full InChI is InChI=1S/C31H40FNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20-,21-,24+,25-,27+,28-,29-/m1/s1.
What are the key properties of (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 509.66 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 44610739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).