methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate

C14H22N2O2 — CID 165494439

IUPACmethyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
SMILESCCN(CC)c1ccc([C@@H](N)CC(=O)OC)cc1
InChIInChI=1S/C14H22N2O2/c1-4-16(5-2)12-8-6-11(7-9-12)13(15)10-14(17)18-3/h6-9,13H,4-5,10,15H2,1-3H3/t13-/m0/s1
InChIKeyAZAYUZPOXCYPMG-ZDUSSCGKSA-N
MW250.34 g/mol
LogP2.10
Rot. Bonds6

About methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate

methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate (PubChem CID 165494439) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
PubChem CID165494439
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
SMILESCCN(CC)c1ccc([C@@H](N)CC(=O)OC)cc1
InChIInChI=1S/C14H22N2O2/c1-4-16(5-2)12-8-6-11(7-9-12)13(15)10-14(17)18-3/h6-9,13H,4-5,10,15H2,1-3H3/t13-/m0/s1
InChIKeyAZAYUZPOXCYPMG-ZDUSSCGKSA-N
XLogP2.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
CID 171242319
tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165342440
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
4-[(1R)-1-amino-2-fluoroethyl]-N,N-diethylaniline
CID 171227521

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate (CID 165494439) is methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate is CCN(CC)c1ccc([C@@H](N)CC(=O)OC)cc1.
What is the InChIKey of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
The InChIKey is AZAYUZPOXCYPMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-16(5-2)12-8-6-11(7-9-12)13(15)10-14(17)18-3/h6-9,13H,4-5,10,15H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate?
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate has a molecular weight of 250.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate is sourced from PubChem (CID 165494439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).