(2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid

C18H25NO3 — CID 169283803

IUPAC(2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid
SMILESO=C(O)[C@@H](N[C@@H](CO)c1ccccc1)C12CCC(CC1)CC2
InChIInChI=1S/C18H25NO3/c20-12-15(14-4-2-1-3-5-14)19-16(17(21)22)18-9-6-13(7-10-18)8-11-18/h1-5,13,15-16,19-20H,6-12H2,(H,21,22)/t13?,15-,16+,18?/m0/s1
InChIKeyFYQFWZUJWCPOGH-ZWEVUMDMSA-N
MW303.40 g/mol
LogP2.73
Rot. Bonds6

About (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid

(2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid (PubChem CID 169283803) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid
PubChem CID169283803
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid
SMILESO=C(O)[C@@H](N[C@@H](CO)c1ccccc1)C12CCC(CC1)CC2
InChIInChI=1S/C18H25NO3/c20-12-15(14-4-2-1-3-5-14)19-16(17(21)22)18-9-6-13(7-10-18)8-11-18/h1-5,13,15-16,19-20H,6-12H2,(H,21,22)/t13?,15-,16+,18?/m0/s1
InChIKeyFYQFWZUJWCPOGH-ZWEVUMDMSA-N
XLogP2.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid with MolForge

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Related Compounds

2-[(2-hydroxy-1-phenylethyl)amino]-2-(1-methylcyclopropyl)acetic acid
CID 77276673
2-(2-adamantyl)-2-[(2-hydroxy-1-phenylethyl)amino]acetic acid
CID 174731482
(2S)-2-(cyclopropylamino)-2-phenylethanol
CID 93471499
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
(2S)-2-(1-cyclopropylpropan-2-ylamino)-2-phenylethanol
CID 103784069
2-(1-cyclopentylethylamino)-2-phenylethanol
CID 63182560
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
1-(2,6-dimethylpiperidin-1-yl)-2-[(2-hydroxy-1-phenylethyl)amino]propan-1-one
CID 75501620
(2R)-2-(cyclopropylmethylamino)-2-phenylethanol
CID 93471769
(2R)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-thiophen-2-ylacetic acid
CID 11044071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid?
The IUPAC name of (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid (CID 169283803) is (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid?
The canonical SMILES for (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid is O=C(O)[C@@H](N[C@@H](CO)c1ccccc1)C12CCC(CC1)CC2.
What is the InChIKey of (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid?
The InChIKey is FYQFWZUJWCPOGH-ZWEVUMDMSA-N. The full InChI is InChI=1S/C18H25NO3/c20-12-15(14-4-2-1-3-5-14)19-16(17(21)22)18-9-6-13(7-10-18)8-11-18/h1-5,13,15-16,19-20H,6-12H2,(H,21,22)/t13?,15-,16+,18?/m0/s1.
What are the key properties of (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid?
(2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid has a molecular weight of 303.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-bicyclo[2.2.2]octanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetic acid is sourced from PubChem (CID 169283803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).