1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid

C12H22N2O5 — CID 64564677

IUPAC1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N(CCO)CCO
InChIInChI=1S/C12H22N2O5/c15-8-6-13(7-9-16)12(19)14-5-3-1-2-4-10(14)11(17)18/h10,15-16H,1-9H2,(H,17,18)
InChIKeyMHTYZUKSPNGYOZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.28
Rot. Bonds5

About 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid

1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 64564677) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID64564677
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N(CCO)CCO
InChIInChI=1S/C12H22N2O5/c15-8-6-13(7-9-16)12(19)14-5-3-1-2-4-10(14)11(17)18/h10,15-16H,1-9H2,(H,17,18)
InChIKeyMHTYZUKSPNGYOZ-UHFFFAOYSA-N
XLogP-0.28
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[cyclopropyl(2-hydroxyethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54995466
1-[cyclobutyl(3-hydroxypropyl)carbamoyl]piperidine-2-carboxylic acid
CID 102865081
1-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]azepane-2-carboxylic acid
CID 64562539
1-[1-hydroxypropan-2-yl(methyl)carbamoyl]azocane-2-carboxylic acid
CID 114239873
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]azepane-2-carboxylic acid
CID 64563520
(2S)-1-[ethyl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195285
1-[2-ethoxyethyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 55228473
1-[cyclopentylmethyl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564499
1-[2-(dimethylamino)acetyl]piperidine-2-carboxylic acid
CID 79018258
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
CID 64562334
1-[methyl(3-methylbutan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64561748
(2S)-1-[cyclopropylmethyl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61443079

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid (CID 64564677) is 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)N(CCO)CCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is MHTYZUKSPNGYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c15-8-6-13(7-9-16)12(19)14-5-3-1-2-4-10(14)11(17)18/h10,15-16H,1-9H2,(H,17,18).
What are the key properties of 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid?
1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).