2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid

C13H18N2O3 — CID 54890579

IUPAC2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESO=C(O)C(c1cccc(O)c1)N1CCCNCC1
InChIInChI=1S/C13H18N2O3/c16-11-4-1-3-10(9-11)12(13(17)18)15-7-2-5-14-6-8-15/h1,3-4,9,12,14,16H,2,5-8H2,(H,17,18)
InChIKeyWRXPYDTUWCELKR-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.81
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid

2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid (PubChem CID 54890579) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
PubChem CID54890579
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
SMILESO=C(O)C(c1cccc(O)c1)N1CCCNCC1
InChIInChI=1S/C13H18N2O3/c16-11-4-1-3-10(9-11)12(13(17)18)15-7-2-5-14-6-8-15/h1,3-4,9,12,14,16H,2,5-8H2,(H,17,18)
InChIKeyWRXPYDTUWCELKR-UHFFFAOYSA-N
XLogP0.81
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-2-phenylacetic acid
CID 54890245
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60994386
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
methyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894645
2-(1,4-diazepan-1-yl)-2-(4-fluorophenyl)acetic acid
CID 54890531
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
ethyl 2-(3-hydroxyphenyl)-2-piperazin-1-ylacetate
CID 54894698
2-(3-cyclopropylphenyl)-2-piperazin-1-ylacetic acid
CID 79984509
2-(3-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)-2-piperazin-1-ylethanone
CID 83977979
(2S)-2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
CID 97201917
2-(3-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)-2-piperazin-1-ylethanone
CID 83977975
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid (CID 54890579) is 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid is O=C(O)C(c1cccc(O)c1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
The InChIKey is WRXPYDTUWCELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-11-4-1-3-10(9-11)12(13(17)18)15-7-2-5-14-6-8-15/h1,3-4,9,12,14,16H,2,5-8H2,(H,17,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid?
2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid has a molecular weight of 250.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid is sourced from PubChem (CID 54890579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).