oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate

C25H40N2O8 — CID 3072620

IUPACoxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccccc1NC(=O)OC(COCCC)CN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H38N2O4.C2H2O4/c1-3-5-6-11-17-28-22-13-8-7-12-21(22)24-23(26)29-20(19-27-16-4-2)18-25-14-9-10-15-25;3-1(4)2(5)6/h7-8,12-13,20H,3-6,9-11,14-19H2,1-2H3,(H,24,26);(H,3,4)(H,5,6)
InChIKeyHJISJHYYUTZNRY-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.24
Rot. Bonds14

About oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate

oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate (PubChem CID 3072620) has the molecular formula C25H40N2O8 and a molecular weight of 496.60 g/mol. Its IUPAC name is oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate.

Molecular Properties

Compound Nameoxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
PubChem CID3072620
Molecular FormulaC25H40N2O8
Molecular Weight496.60 g/mol
Exact Mass496.28
IUPAC Nameoxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccccc1NC(=O)OC(COCCC)CN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C23H38N2O4.C2H2O4/c1-3-5-6-11-17-28-22-13-8-7-12-21(22)24-23(26)29-20(19-27-16-4-2)18-25-14-9-10-15-25;3-1(4)2(5)6/h7-8,12-13,20H,3-6,9-11,14-19H2,1-2H3,(H,24,26);(H,3,4)(H,5,6)
InChIKeyHJISJHYYUTZNRY-UHFFFAOYSA-N
XLogP4.24
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
CID 24836159
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
[(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-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
CID 3072629
(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026136
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995

Frequently Asked Questions

What is the IUPAC name of oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate?
The IUPAC name of oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate (CID 3072620) is oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate.
What is the SMILES notation for oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate?
The canonical SMILES for oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate is CCCCCCOc1ccccc1NC(=O)OC(COCCC)CN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate?
The InChIKey is HJISJHYYUTZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4.C2H2O4/c1-3-5-6-11-17-28-22-13-8-7-12-21(22)24-23(26)29-20(19-27-16-4-2)18-25-14-9-10-15-25;3-1(4)2(5)6/h7-8,12-13,20H,3-6,9-11,14-19H2,1-2H3,(H,24,26);(H,3,4)(H,5,6).
What are the key properties of oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate?
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate has a molecular weight of 496.60 g/mol, XLogP of 4.24, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate is sourced from PubChem (CID 3072620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).