ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate

C17H23NO3 — CID 56599357

IUPACethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate
SMILESC#CCN(C)[C@H](COCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-4-11-18(3)16(12-15-9-7-6-8-10-15)13-20-14-17(19)21-5-2/h1,6-10,16H,5,11-14H2,2-3H3/t16-/m0/s1
InChIKeyPHLWURADTKWLRE-INIZCTEOSA-N
MW289.38 g/mol
LogP1.74
Rot. Bonds9

About ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate

ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate (PubChem CID 56599357) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate
PubChem CID56599357
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate
SMILESC#CCN(C)[C@H](COCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-4-11-18(3)16(12-15-9-7-6-8-10-15)13-20-14-17(19)21-5-2/h1,6-10,16H,5,11-14H2,2-3H3/t16-/m0/s1
InChIKeyPHLWURADTKWLRE-INIZCTEOSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
benzene;ethyl 2-ethoxyacetate
CID 174867683
(Z)-3-ethoxy-5-[methyl(prop-2-ynyl)amino]-5-phenylpent-2-enoic acid
CID 88560529
N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride
CID 10823679
2-(dimethylamino)propyl 2-(2,2-diphenylethoxy)acetate
CID 71436593
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593
ethyl 3-(4-methoxyphenyl)-3-[methyl(prop-2-ynyl)amino]propanoate
CID 24987636
ethyl 3-benzyl-4-[benzyl(methyl)amino]butanoate
CID 166446813
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate?
The IUPAC name of ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate (CID 56599357) is ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate is C#CCN(C)[C@H](COCC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate?
The InChIKey is PHLWURADTKWLRE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-11-18(3)16(12-15-9-7-6-8-10-15)13-20-14-17(19)21-5-2/h1,6-10,16H,5,11-14H2,2-3H3/t16-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate?
ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate has a molecular weight of 289.38 g/mol, XLogP of 1.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-[methyl(prop-2-ynyl)amino]-3-phenylpropoxy]acetate is sourced from PubChem (CID 56599357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).