2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid

C14H16N2O5 — CID 43655636

IUPAC2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O5/c17-13(18)7-16(6-9-1-2-9)14(19)15-10-3-4-11-12(5-10)21-8-20-11/h3-5,9H,1-2,6-8H2,(H,15,19)(H,17,18)
InChIKeyVKVOBURTUPYVSR-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.74
Rot. Bonds5

About 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid

2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid (PubChem CID 43655636) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
PubChem CID43655636
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O5/c17-13(18)7-16(6-9-1-2-9)14(19)15-10-3-4-11-12(5-10)21-8-20-11/h3-5,9H,1-2,6-8H2,(H,15,19)(H,17,18)
InChIKeyVKVOBURTUPYVSR-UHFFFAOYSA-N
XLogP1.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(cyclopropylmethyl)-1-propylurea
CID 47022406
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073385
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl(ethyl)amino]acetic acid
CID 61181060
2-[cyclopropylmethyl-[(3-methoxyphenyl)carbamoyl]amino]acetic acid
CID 43656055
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
2-amino-N-(1,3-benzodioxol-5-yl)-3-cyclopropylpropanamide
CID 112735210
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
2-[cyclopropylmethyl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 43655679
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4296825

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid (CID 43655636) is 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid?
The InChIKey is VKVOBURTUPYVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(18)7-16(6-9-1-2-9)14(19)15-10-3-4-11-12(5-10)21-8-20-11/h3-5,9H,1-2,6-8H2,(H,15,19)(H,17,18).
What are the key properties of 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid?
2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid has a molecular weight of 292.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43655636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).