methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate

C18H17NO5 — CID 41099386

IUPACmethyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-22-17(20)10-14(12-5-3-2-4-6-12)19-18(21)13-7-8-15-16(9-13)24-11-23-15/h2-9,14H,10-11H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyPPEVAPOTDLHGGO-CQSZACIVSA-N
MW327.34 g/mol
LogP2.45
Rot. Bonds5

About methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate

methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate (PubChem CID 41099386) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
PubChem CID41099386
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H17NO5/c1-22-17(20)10-14(12-5-3-2-4-6-12)19-18(21)13-7-8-15-16(9-13)24-11-23-15/h2-9,14H,10-11H2,1H3,(H,19,21)/t14-/m1/s1
InChIKeyPPEVAPOTDLHGGO-CQSZACIVSA-N
XLogP2.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate?
The IUPAC name of methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate (CID 41099386) is methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate is COC(=O)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate?
The InChIKey is PPEVAPOTDLHGGO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17NO5/c1-22-17(20)10-14(12-5-3-2-4-6-12)19-18(21)13-7-8-15-16(9-13)24-11-23-15/h2-9,14H,10-11H2,1H3,(H,19,21)/t14-/m1/s1.
What are the key properties of methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate?
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate has a molecular weight of 327.34 g/mol, XLogP of 2.45, 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-benzodioxole-5-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 41099386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).