(4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C18H27NO4 — CID 159130576

IUPAC(4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCOCCO[C@H]1CNCC1Oc1ccc([C@H](C)CC(C)=O)cc1
InChIInChI=1S/C18H27NO4/c1-13(10-14(2)20)15-4-6-16(7-5-15)23-18-12-19-11-17(18)22-9-8-21-3/h4-7,13,17-19H,8-12H2,1-3H3/t13-,17+,18?/m1/s1
InChIKeyKGVLECZAJSQWQU-GTDUKUAFSA-N
MW321.42 g/mol
LogP2.15
Rot. Bonds9

About (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 159130576) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID159130576
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCOCCO[C@H]1CNCC1Oc1ccc([C@H](C)CC(C)=O)cc1
InChIInChI=1S/C18H27NO4/c1-13(10-14(2)20)15-4-6-16(7-5-15)23-18-12-19-11-17(18)22-9-8-21-3/h4-7,13,17-19H,8-12H2,1-3H3/t13-,17+,18?/m1/s1
InChIKeyKGVLECZAJSQWQU-GTDUKUAFSA-N
XLogP2.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Esmolol
CID 59768
Esmolol Hydrochloride
CID 104769
Metoprolol Acid Methyl Ester
CID 12941056
Esmolol acid
CID 133620
Methyl 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]propanoate
CID 11722868
Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester
CID 157736
4-(4-Isopropoxyphenyl)pyrrolidin-2-one
CID 3112940
Methyl 4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanoate
CID 13040894
Methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate
CID 13040907
4-[4-[2-Hydroxy-3-[2-(4-methylphenoxy)ethylamino]propoxy]phenyl]butan-2-one
CID 16276733
N-Methyl-3-phenyl-3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-propan-1-amine
CID 49836199
Propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 13040902

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 159130576) is (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one is COCCO[C@H]1CNCC1Oc1ccc([C@H](C)CC(C)=O)cc1.
What is the InChIKey of (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is KGVLECZAJSQWQU-GTDUKUAFSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(10-14(2)20)15-4-6-16(7-5-15)23-18-12-19-11-17(18)22-9-8-21-3/h4-7,13,17-19H,8-12H2,1-3H3/t13-,17+,18?/m1/s1.
What are the key properties of (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 321.42 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(4S)-4-(2-methoxyethoxy)pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 159130576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).