acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol

C23H28N2O5 — CID 70122004

IUPACacetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol
SMILESCC(=O)O.N[C@@H]1CC[C@@H](CCO)[C@H]1OCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H24N2O3.C2H4O2/c22-17-10-9-15(11-12-24)20(17)25-13-14-5-7-16(8-6-14)21-23-18-3-1-2-4-19(18)26-21;1-2(3)4/h1-8,15,17,20,24H,9-13,22H2;1H3,(H,3,4)/t15-,17+,20+;/m0./s1
InChIKeyAZRLVVNWYUOGTJ-IYAQHXKSSA-N
MW412.49 g/mol
LogP3.59
Rot. Bonds6

About acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol

acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol (PubChem CID 70122004) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol.

Molecular Properties

Compound Nameacetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol
PubChem CID70122004
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameacetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol
SMILESCC(=O)O.N[C@@H]1CC[C@@H](CCO)[C@H]1OCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H24N2O3.C2H4O2/c22-17-10-9-15(11-12-24)20(17)25-13-14-5-7-16(8-6-14)21-23-18-3-1-2-4-19(18)26-21;1-2(3)4/h1-8,15,17,20,24H,9-13,22H2;1H3,(H,3,4)/t15-,17+,20+;/m0./s1
InChIKeyAZRLVVNWYUOGTJ-IYAQHXKSSA-N
XLogP3.59
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol with MolForge

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Related Compounds

2-[(1R,3R)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol
CID 70122051
(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
CID 22856077
1-amino-4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
CID 19384381
trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine
CID 22856085
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
acetic acid;2-(4-fluorophenyl)-1,3-benzoxazole;methane
CID 175273673
cis-(1S,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]-N-tritylcyclohexan-1-amine
CID 54326495
cis-(1R,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]-N-methylcyclopropan-1-amine
CID 54169066
[4-(1,3-benzoxazol-2-yl)phenyl]methyl 2-(3,4-dihydroxyphenyl)acetate
CID 127045111
cis-(1R,2R)-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]-N-methylcyclopropan-1-amine;hydrochloride
CID 70124895
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol?
The IUPAC name of acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol (CID 70122004) is acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol.
What is the SMILES notation for acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol?
The canonical SMILES for acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol is CC(=O)O.N[C@@H]1CC[C@@H](CCO)[C@H]1OCc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol?
The InChIKey is AZRLVVNWYUOGTJ-IYAQHXKSSA-N. The full InChI is InChI=1S/C21H24N2O3.C2H4O2/c22-17-10-9-15(11-12-24)20(17)25-13-14-5-7-16(8-6-14)21-23-18-3-1-2-4-19(18)26-21;1-2(3)4/h1-8,15,17,20,24H,9-13,22H2;1H3,(H,3,4)/t15-,17+,20+;/m0./s1.
What are the key properties of acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol?
acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol has a molecular weight of 412.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(1S,2R,3R)-3-amino-2-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclopentyl]ethanol is sourced from PubChem (CID 70122004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).