[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid

C24H38N2O9 — CID 24836159

IUPAC[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
SMILESCCCCOc1ccccc1NC(=O)OC(COCCOCC)CN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C22H36N2O5.C2H2O4/c1-3-5-14-28-21-11-7-6-10-20(21)23-22(25)29-19(17-24-12-8-9-13-24)18-27-16-15-26-4-2;3-1(4)2(5)6/h6-7,10-11,19H,3-5,8-9,12-18H2,1-2H3,(H,23,25);(H,3,4)(H,5,6)
InChIKeyVAJZXQZWJCRXKV-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.09
Rot. Bonds14

About [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid

[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid (PubChem CID 24836159) has the molecular formula C24H38N2O9 and a molecular weight of 498.57 g/mol. Its IUPAC name is [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid.

Molecular Properties

Compound Name[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
PubChem CID24836159
Molecular FormulaC24H38N2O9
Molecular Weight498.57 g/mol
Exact Mass498.26
IUPAC Name[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
SMILESCCCCOc1ccccc1NC(=O)OC(COCCOCC)CN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C22H36N2O5.C2H2O4/c1-3-5-14-28-21-11-7-6-10-20(21)23-22(25)29-19(17-24-12-8-9-13-24)18-27-16-15-26-4-2;3-1(4)2(5)6/h6-7,10-11,19H,3-5,8-9,12-18H2,1-2H3,(H,23,25);(H,3,4)(H,5,6)
InChIKeyVAJZXQZWJCRXKV-UHFFFAOYSA-N
XLogP3.09
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026136
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate
CID 10619789
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
CID 3072629
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid?
The IUPAC name of [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid (CID 24836159) is [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid.
What is the SMILES notation for [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid?
The canonical SMILES for [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid is CCCCOc1ccccc1NC(=O)OC(COCCOCC)CN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid?
The InChIKey is VAJZXQZWJCRXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O5.C2H2O4/c1-3-5-14-28-21-11-7-6-10-20(21)23-22(25)29-19(17-24-12-8-9-13-24)18-27-16-15-26-4-2;3-1(4)2(5)6/h6-7,10-11,19H,3-5,8-9,12-18H2,1-2H3,(H,23,25);(H,3,4)(H,5,6).
What are the key properties of [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid?
[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid has a molecular weight of 498.57 g/mol, XLogP of 3.09, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid is sourced from PubChem (CID 24836159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).