1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid

C15H27N3O3 — CID 64562136

IUPAC1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
SMILESCC(C)N1CCN(C(=O)N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-12(2)16-8-10-17(11-9-16)15(21)18-7-5-3-4-6-13(18)14(19)20/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyIPNVEIZJCKAWPR-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.46
Rot. Bonds2

About 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid

1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid (PubChem CID 64562136) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
PubChem CID64562136
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
SMILESCC(C)N1CCN(C(=O)N2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C15H27N3O3/c1-12(2)16-8-10-17(11-9-16)15(21)18-7-5-3-4-6-13(18)14(19)20/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyIPNVEIZJCKAWPR-UHFFFAOYSA-N
XLogP1.46
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
CID 64562334
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
CID 64561943
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
1-(3,4-dihydroxypyrrolidine-1-carbonyl)azepane-2-carboxylic acid
CID 106670554
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 115560799
1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
CID 64564479
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid
CID 62966759
1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63627584

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid (CID 64562136) is 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid is CC(C)N1CCN(C(=O)N2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid?
The InChIKey is IPNVEIZJCKAWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-12(2)16-8-10-17(11-9-16)15(21)18-7-5-3-4-6-13(18)14(19)20/h12-13H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid?
1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64562136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).