methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate

C16H22N2O5 — CID 3661414

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
SMILESCOC(=O)CC(NC(=O)NC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)18-15(20)17-11(8-14(19)21-4)10-5-6-12-13(7-10)23-9-22-12/h5-7,11H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyXIHOAGJHLVVOGD-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.12
Rot. Bonds4

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

methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate (PubChem CID 3661414) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
PubChem CID3661414
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
SMILESCOC(=O)CC(NC(=O)NC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)18-15(20)17-11(8-14(19)21-4)10-5-6-12-13(7-10)23-9-22-12/h5-7,11H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyXIHOAGJHLVVOGD-UHFFFAOYSA-N
XLogP2.12
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
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 (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)-N-tert-butyl-3-phenylpropanamide
CID 45243758
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
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate (CID 3661414) is methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate is COC(=O)CC(NC(=O)NC(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate?
The InChIKey is XIHOAGJHLVVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)18-15(20)17-11(8-14(19)21-4)10-5-6-12-13(7-10)23-9-22-12/h5-7,11H,8-9H2,1-4H3,(H2,17,18,20).
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate has a molecular weight of 322.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 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-(tert-butylcarbamoylamino)propanoate is sourced from PubChem (CID 3661414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).