methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

C16H21NO4 — CID 61001719

IUPACmethyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
SMILESCOC(=O)C(C)(NCC1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO4/c1-16(15(18)19-2,17-10-11-3-4-11)12-5-6-13-14(9-12)21-8-7-20-13/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyGERUGTRJPHZSAC-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate

methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate (PubChem CID 61001719) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
PubChem CID61001719
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
SMILESCOC(=O)C(C)(NCC1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO4/c1-16(15(18)19-2,17-10-11-3-4-11)12-5-6-13-14(9-12)21-8-7-20-13/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeyGERUGTRJPHZSAC-UHFFFAOYSA-N
XLogP1.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)propanoate
CID 54918112
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylmethylamino)propanoate
CID 61002101
methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 61002805
2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 60998760
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)butanoate
CID 65235920
2-(4-chlorophenyl)-2-(cyclopropylmethylamino)propanoic acid
CID 61002092
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993337
methyl 2-(4-chlorophenyl)-2-cyclopropyl-2-(cyclopropylmethylamino)acetate
CID 61001353
ethyl 2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoate
CID 60796809
methyl 2-(cyclopropylmethylamino)-2-(2,4-dichloro-5-fluorophenyl)propanoate
CID 61001613
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(cyclopropylmethylamino)-2-(2,4,6-trimethylphenyl)propanamide
CID 54889665

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
The IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate (CID 61001719) is methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate.
What is the SMILES notation for methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
The canonical SMILES for methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate is COC(=O)C(C)(NCC1CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
The InChIKey is GERUGTRJPHZSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(15(18)19-2,17-10-11-3-4-11)12-5-6-13-14(9-12)21-8-7-20-13/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate?
methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate has a molecular weight of 291.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate is sourced from PubChem (CID 61001719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).