3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid

C14H23N3O2 — CID 82486745

IUPAC3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCn1ccc(CN2CCCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C14H23N3O2/c1-15-7-3-13(11-15)12-17-6-2-5-16(9-10-17)8-4-14(18)19/h3,7,11H,2,4-6,8-10,12H2,1H3,(H,18,19)
InChIKeyUJRWRFHVWDGIJD-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.01
Rot. Bonds5

About 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid

3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid (PubChem CID 82486745) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid
PubChem CID82486745
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid
SMILESCn1ccc(CN2CCCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C14H23N3O2/c1-15-7-3-13(11-15)12-17-6-2-5-16(9-10-17)8-4-14(18)19/h3,7,11H,2,4-6,8-10,12H2,1H3,(H,18,19)
InChIKeyUJRWRFHVWDGIJD-UHFFFAOYSA-N
XLogP1.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 82476514
1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid
CID 82473036
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
5-[[4-(2-carboxyethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid
CID 82323103
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
[3-methyl-1-[(1-methylpyrrol-3-yl)methyl]piperidin-3-yl]methanol
CID 115882916
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-[(1-methylpyrrol-3-yl)methyl]piperazine
CID 82280746
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
2-(1-methylpyrrol-3-yl)acetic acid
CID 26722643
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid (CID 82486745) is 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid is Cn1ccc(CN2CCCN(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is UJRWRFHVWDGIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-15-7-3-13(11-15)12-17-6-2-5-16(9-10-17)8-4-14(18)19/h3,7,11H,2,4-6,8-10,12H2,1H3,(H,18,19).
What are the key properties of 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid?
3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methylpyrrol-3-yl)methyl]-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 82486745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).