methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate

C21H26N2O7 — CID 146379943

IUPACmethyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)CC1CCCN(C(=O)C3CCCO3)C1)OCO2
InChIInChI=1S/C21H26N2O7/c1-27-21(26)14-9-17-18(30-12-29-17)10-15(14)22-19(24)8-13-4-2-6-23(11-13)20(25)16-5-3-7-28-16/h9-10,13,16H,2-8,11-12H2,1H3,(H,22,24)
InChIKeyUYRPTFWTCOJJBV-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.95
Rot. Bonds5

About methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate

methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 146379943) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
PubChem CID146379943
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Namemethyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)CC1CCCN(C(=O)C3CCCO3)C1)OCO2
InChIInChI=1S/C21H26N2O7/c1-27-21(26)14-9-17-18(30-12-29-17)10-15(14)22-19(24)8-13-4-2-6-23(11-13)20(25)16-5-3-7-28-16/h9-10,13,16H,2-8,11-12H2,1H3,(H,22,24)
InChIKeyUYRPTFWTCOJJBV-UHFFFAOYSA-N
XLogP1.95
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(oxane-2-carbonyl)piperidin-4-yl]acetamide
CID 146379932
3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 174163696
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(oxolane-3-carbonyl)piperidin-3-yl]acetamide
CID 146379820
propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 146379907
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(1-acetylpyrrolidin-3-yl)acetamide
CID 146379924
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(pyridine-2-carbonyl)piperidin-3-yl]acetamide
CID 146379985
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 166005001
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide
CID 146379821
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 146379928
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylamino)acetamide
CID 5060533
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95174845

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate (CID 146379943) is methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1NC(=O)CC1CCCN(C(=O)C3CCCO3)C1)OCO2.
What is the InChIKey of methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is UYRPTFWTCOJJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-27-21(26)14-9-17-18(30-12-29-17)10-15(14)22-19(24)8-13-4-2-6-23(11-13)20(25)16-5-3-7-28-16/h9-10,13,16H,2-8,11-12H2,1H3,(H,22,24).
What are the key properties of methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate?
methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 146379943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).