2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid

C26H35NO7 — CID 57408036

IUPAC2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid
SMILESCCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@H]1CCCO1.O=C(O)C(=O)O
InChIInChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)/t21-,22+;/m0./s1
InChIKeySSAJNPNVUYMUCI-UMIAIAFLSA-N
MW473.57 g/mol
LogP3.61
Rot. Bonds10

About 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid

2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid (PubChem CID 57408036) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid.

Molecular Properties

Compound Name2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid
PubChem CID57408036
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid
SMILESCCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@H]1CCCO1.O=C(O)C(=O)O
InChIInChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)/t21-,22+;/m0./s1
InChIKeySSAJNPNVUYMUCI-UMIAIAFLSA-N
XLogP3.61
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid?
The IUPAC name of 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid (CID 57408036) is 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid.
What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid?
The canonical SMILES for 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid is CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@H]1CCCO1.O=C(O)C(=O)O.
What is the InChIKey of 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid?
The InChIKey is SSAJNPNVUYMUCI-UMIAIAFLSA-N. The full InChI is InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)/t21-,22+;/m0./s1.
What are the key properties of 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid?
2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid has a molecular weight of 473.57 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (2S)-2-(naphthalen-1-ylmethyl)-3-[(2R)-oxolan-2-yl]propanoate;oxalic acid is sourced from PubChem (CID 57408036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).