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

C15H17NO5 — CID 40567363

IUPACmethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
SMILESCOC(=O)C[C@@H](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)/t11-/m1/s1
InChIKeyRBKPDQAMNDBADY-LLVKDONJSA-N
MW291.30 g/mol
LogP1.55
Rot. Bonds5

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

methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate (PubChem CID 40567363) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
PubChem CID40567363
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
SMILESCOC(=O)C[C@@H](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)/t11-/m1/s1
InChIKeyRBKPDQAMNDBADY-LLVKDONJSA-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

methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
CID 3661414
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylphenyl)carbamothioylamino]propanoate
CID 7085105
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672858
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
The IUPAC name of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate (CID 40567363) is methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate.
What is the SMILES notation for methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
The canonical SMILES for methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate is COC(=O)C[C@@H](NC(=O)C1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
The InChIKey is RBKPDQAMNDBADY-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate?
methyl (3R)-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 (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate is sourced from PubChem (CID 40567363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).