2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid

C16H23NO5 — CID 99941147

IUPAC2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC[C@](O)(CO)CC2)cc1
InChIInChI=1S/C16H23NO5/c18-12-16(21)6-1-8-17(9-7-16)10-13-2-4-14(5-3-13)22-11-15(19)20/h2-5,18,21H,1,6-12H2,(H,19,20)/t16-/m1/s1
InChIKeyXALTWITZZUGQFM-MRXNPFEDSA-N
MW309.36 g/mol
LogP0.86
Rot. Bonds6

About 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid

2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid (PubChem CID 99941147) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
PubChem CID99941147
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCC[C@](O)(CO)CC2)cc1
InChIInChI=1S/C16H23NO5/c18-12-16(21)6-1-8-17(9-7-16)10-13-2-4-14(5-3-13)22-11-15(19)20/h2-5,18,21H,1,6-12H2,(H,19,20)/t16-/m1/s1
InChIKeyXALTWITZZUGQFM-MRXNPFEDSA-N
XLogP0.86
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid (CID 99941147) is 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CCC[C@](O)(CO)CC2)cc1.
What is the InChIKey of 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is XALTWITZZUGQFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23NO5/c18-12-16(21)6-1-8-17(9-7-16)10-13-2-4-14(5-3-13)22-11-15(19)20/h2-5,18,21H,1,6-12H2,(H,19,20)/t16-/m1/s1.
What are the key properties of 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 309.36 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 99941147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).