5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid

C14H17NO5 — CID 39853266

IUPAC5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](NC(=O)CCCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5/c1-9(15-13(16)3-2-4-14(17)18)10-5-6-11-12(7-10)20-8-19-11/h5-7,9H,2-4,8H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyMDZJASVGFPQDOW-SECBINFHSA-N
MW279.29 g/mol
LogP1.85
Rot. Bonds6

About 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid

5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 39853266) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
PubChem CID39853266
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
SMILESC[C@@H](NC(=O)CCCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5/c1-9(15-13(16)3-2-4-14(17)18)10-5-6-11-12(7-10)20-8-19-11/h5-7,9H,2-4,8H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyMDZJASVGFPQDOW-SECBINFHSA-N
XLogP1.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 42934368
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 39853266) is 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid is C[C@@H](NC(=O)CCCC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is MDZJASVGFPQDOW-SECBINFHSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(15-13(16)3-2-4-14(17)18)10-5-6-11-12(7-10)20-8-19-11/h5-7,9H,2-4,8H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid?
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 39853266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).