[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium

C18H22NO3+ — CID 7046970

IUPAC[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H21NO3/c1-2-21-18(20)12-17(19)15-9-6-10-16(11-15)22-13-14-7-4-3-5-8-14/h3-11,17H,2,12-13,19H2,1H3/p+1/t17-/m0/s1
InChIKeyTVWKLNXMDCBTOL-KRWDZBQOSA-O
MW300.38 g/mol
LogP2.50
Rot. Bonds7

About [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium

[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium (PubChem CID 7046970) has the molecular formula C18H22NO3+ and a molecular weight of 300.38 g/mol. Its IUPAC name is [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium.

Molecular Properties

Compound Name[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
PubChem CID7046970
Molecular FormulaC18H22NO3+
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
SMILESCCOC(=O)C[C@H]([NH3+])c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H21NO3/c1-2-21-18(20)12-17(19)15-9-6-10-16(11-15)22-13-14-7-4-3-5-8-14/h3-11,17H,2,12-13,19H2,1H3/p+1/t17-/m0/s1
InChIKeyTVWKLNXMDCBTOL-KRWDZBQOSA-O
XLogP2.50
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7018598
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
ethyl 2-hydroxy-2-(3-phenylmethoxyphenyl)ethanimidate
CID 90477082
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium?
The IUPAC name of [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium (CID 7046970) is [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium.
What is the SMILES notation for [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium?
The canonical SMILES for [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium is CCOC(=O)C[C@H]([NH3+])c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium?
The InChIKey is TVWKLNXMDCBTOL-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H21NO3/c1-2-21-18(20)12-17(19)15-9-6-10-16(11-15)22-13-14-7-4-3-5-8-14/h3-11,17H,2,12-13,19H2,1H3/p+1/t17-/m0/s1.
What are the key properties of [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium?
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium has a molecular weight of 300.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium is sourced from PubChem (CID 7046970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).