methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate

C20H27N3O5 — CID 46153431

IUPACmethyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1
InChIInChI=1S/C20H27N3O5/c1-26-20(25)23-10-8-22(9-11-23)18(14-4-2-3-5-14)19(24)21-15-6-7-16-17(12-15)28-13-27-16/h6-7,12,14,18H,2-5,8-11,13H2,1H3,(H,21,24)
InChIKeyCKGPDKZGFGJHKO-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.30
Rot. Bonds4

About methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate

methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 46153431) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate
PubChem CID46153431
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1
InChIInChI=1S/C20H27N3O5/c1-26-20(25)23-10-8-22(9-11-23)18(14-4-2-3-5-14)19(24)21-15-6-7-16-17(12-15)28-13-27-16/h6-7,12,14,18H,2-5,8-11,13H2,1H3,(H,21,24)
InChIKeyCKGPDKZGFGJHKO-UHFFFAOYSA-N
XLogP2.30
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 93222100
ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
CID 46027631
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222108
N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 46027619
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(3-bromobenzoyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93222109
(2R)-N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]acetamide
CID 93222111
N-(1,3-benzodioxol-5-yl)-2-cyclopentyl-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]acetamide
CID 46027634
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-butan-2-yl-2-cyclopentylacetamide
CID 42842485
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
methyl 4-[1-cyclopentyl-2-oxo-2-(1-phenylethylamino)ethyl]piperazine-1-carboxylate
CID 42842519
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 42842561

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate (CID 46153431) is methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(C(=O)Nc2ccc3c(c2)OCO3)C2CCCC2)CC1.
What is the InChIKey of methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is CKGPDKZGFGJHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-26-20(25)23-10-8-22(9-11-23)18(14-4-2-3-5-14)19(24)21-15-6-7-16-17(12-15)28-13-27-16/h6-7,12,14,18H,2-5,8-11,13H2,1H3,(H,21,24).
What are the key properties of methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate?
methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 46153431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).