methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate

C15H17NO5 — CID 3563299

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-19-14(17)7-11(16-15(18)9-2-3-9)10-4-5-12-13(6-10)21-8-20-12/h4-6,9,11H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyRBKPDQAMNDBADY-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.55
Rot. Bonds5

About methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate (PubChem CID 3563299) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
PubChem CID3563299
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-19-14(17)7-11(16-15(18)9-2-3-9)10-4-5-12-13(6-10)21-8-20-12/h4-6,9,11H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyRBKPDQAMNDBADY-UHFFFAOYSA-N
XLogP1.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
N-Acetyl-3,4-methylenedioxyamphetamine
CID 297310
5-Acetyl-4-(1,3-benzodioxol-5-yl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 623703
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
Ethyl 4-(1,3-benzodioxol-5-yl)-6-(chloromethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3122681
N-hexadecanoyl 3,4-dimethoxybenzylamine
CID 102235522
N-2-Propen-1-yl-1,3-benzodioxole-5-carboxamide
CID 47452
N-((2H-1,3-Benzodioxol-5-yl)methyl)ethanimidic acid
CID 290549
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
(R)-3-Benzo[1,3]dioxol-5-yl-3-({(R)-1-[3-(1-methyl-piperidin-4-yl)-propionyl]-piperidine-3-carbonyl}-amino)-propionic acid
CID 44366167
(R)-3-Benzo[1,3]dioxol-5-yl-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44366375

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate (CID 3563299) is methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate is COC(=O)CC(NC(=O)C1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
The InChIKey is RBKPDQAMNDBADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-14(17)7-11(16-15(18)9-2-3-9)10-4-5-12-13(6-10)21-8-20-12/h4-6,9,11H,2-3,7-8H2,1H3,(H,16,18).
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate has a molecular weight of 291.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate is sourced from PubChem (CID 3563299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).