2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride

C24H28ClN3O7 — CID 162310763

IUPAC2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(OCC(=O)O)c1.Cl
InChIInChI=1S/C24H27N3O7.ClH/c1-26(22(29)10-15-5-6-21-19(9-15)25-24(32)34-21)20(13-27-8-7-17(28)12-27)16-3-2-4-18(11-16)33-14-23(30)31;/h2-6,9,11,17,20,28H,7-8,10,12-14H2,1H3,(H,25,32)(H,30,31);1H/t17-,20+;/m0./s1
InChIKeyNVYKLDXWCRVDRQ-YFUYRHFLSA-N
MW505.96 g/mol
LogP1.82
Rot. Bonds9

About 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride

2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride (PubChem CID 162310763) has the molecular formula C24H28ClN3O7 and a molecular weight of 505.96 g/mol. Its IUPAC name is 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride
PubChem CID162310763
Molecular FormulaC24H28ClN3O7
Molecular Weight505.96 g/mol
Exact Mass505.16
IUPAC Name2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(OCC(=O)O)c1.Cl
InChIInChI=1S/C24H27N3O7.ClH/c1-26(22(29)10-15-5-6-21-19(9-15)25-24(32)34-21)20(13-27-8-7-17(28)12-27)16-3-2-4-18(11-16)33-14-23(30)31;/h2-6,9,11,17,20,28H,7-8,10,12-14H2,1H3,(H,25,32)(H,30,31);1H/t17-,20+;/m0./s1
InChIKeyNVYKLDXWCRVDRQ-YFUYRHFLSA-N
XLogP1.82
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride (CID 162310763) is 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride is CN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](O)C1)c1cccc(OCC(=O)O)c1.Cl.
What is the InChIKey of 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is NVYKLDXWCRVDRQ-YFUYRHFLSA-N. The full InChI is InChI=1S/C24H27N3O7.ClH/c1-26(22(29)10-15-5-6-21-19(9-15)25-24(32)34-21)20(13-27-8-7-17(28)12-27)16-3-2-4-18(11-16)33-14-23(30)31;/h2-6,9,11,17,20,28H,7-8,10,12-14H2,1H3,(H,25,32)(H,30,31);1H/t17-,20+;/m0./s1.
What are the key properties of 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride?
2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 505.96 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetyl]amino]ethyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 162310763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).