5-(1,4-diazepan-1-yl)pentanoic acid

C10H20N2O2 — CID 61397954

IUPAC5-(1,4-diazepan-1-yl)pentanoic acid
SMILESO=C(O)CCCCN1CCCNCC1
InChIInChI=1S/C10H20N2O2/c13-10(14)4-1-2-7-12-8-3-5-11-6-9-12/h11H,1-9H2,(H,13,14)
InChIKeyQSBORMXKCCVGNM-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.54
Rot. Bonds5

About 5-(1,4-diazepan-1-yl)pentanoic acid

5-(1,4-diazepan-1-yl)pentanoic acid (PubChem CID 61397954) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)pentanoic acid
PubChem CID61397954
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name5-(1,4-diazepan-1-yl)pentanoic acid
SMILESO=C(O)CCCCN1CCCNCC1
InChIInChI=1S/C10H20N2O2/c13-10(14)4-1-2-7-12-8-3-5-11-6-9-12/h11H,1-9H2,(H,13,14)
InChIKeyQSBORMXKCCVGNM-UHFFFAOYSA-N
XLogP0.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-piperazin-1-ylhexanoic acid
CID 54010280
8-(1,4-diazepan-1-yl)octan-2-one
CID 18958812
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
6-(aziridin-1-yl)hexanoic acid
CID 141385441
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
decanedioic acid;bis(piperidine)
CID 173189213
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
bis(hexanedioic acid);piperazine
CID 159642331

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)pentanoic acid?
The IUPAC name of 5-(1,4-diazepan-1-yl)pentanoic acid (CID 61397954) is 5-(1,4-diazepan-1-yl)pentanoic acid.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)pentanoic acid?
The canonical SMILES for 5-(1,4-diazepan-1-yl)pentanoic acid is O=C(O)CCCCN1CCCNCC1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)pentanoic acid?
The InChIKey is QSBORMXKCCVGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c13-10(14)4-1-2-7-12-8-3-5-11-6-9-12/h11H,1-9H2,(H,13,14).
What are the key properties of 5-(1,4-diazepan-1-yl)pentanoic acid?
5-(1,4-diazepan-1-yl)pentanoic acid has a molecular weight of 200.28 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)pentanoic acid is sourced from PubChem (CID 61397954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).