[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate

C22H28N2O7 — CID 45355709

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
SMILESCC(OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O7/c1-15(20(26)23-16-4-5-17-18(12-16)30-14-29-17)31-21(27)22(6-2-3-7-22)13-19(25)24-8-10-28-11-9-24/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H,23,26)
InChIKeyVHBTWLQMEIYDHA-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.09
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate (PubChem CID 45355709) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
PubChem CID45355709
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
SMILESCC(OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O7/c1-15(20(26)23-16-4-5-17-18(12-16)30-14-29-17)31-21(27)22(6-2-3-7-22)13-19(25)24-8-10-28-11-9-24/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H,23,26)
InChIKeyVHBTWLQMEIYDHA-UHFFFAOYSA-N
XLogP2.09
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
CID 26008868
[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
CID 26007369
N-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 8892824
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 51571315
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-morpholin-4-ylanilino)propanamide
CID 94643859
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695424
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate (CID 45355709) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate is CC(OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
The InChIKey is VHBTWLQMEIYDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-15(20(26)23-16-4-5-17-18(12-16)30-14-29-17)31-21(27)22(6-2-3-7-22)13-19(25)24-8-10-28-11-9-24/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H,23,26).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 45355709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).