3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid

C8H13NO4 — CID 175308634

IUPAC3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid
SMILESO=C(O)N1CCCCC(CO)C1=O
InChIInChI=1S/C8H13NO4/c10-5-6-3-1-2-4-9(7(6)11)8(12)13/h6,10H,1-5H2,(H,12,13)
InChIKeyYGMVPTRIFKQWGE-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.29
Rot. Bonds1

About 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid

3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid (PubChem CID 175308634) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid
PubChem CID175308634
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid
SMILESO=C(O)N1CCCCC(CO)C1=O
InChIInChI=1S/C8H13NO4/c10-5-6-3-1-2-4-9(7(6)11)8(12)13/h6,10H,1-5H2,(H,12,13)
InChIKeyYGMVPTRIFKQWGE-UHFFFAOYSA-N
XLogP0.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-oxopiperidine-1-carboxylic acid
CID 123779118
ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
CID 91438276
2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid
CID 13457782
azane;3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 175290207
2-(hydroxymethyl)cycloheptan-1-one
CID 13140470
(3S)-3-amino-1-(C,N-dimethylcarbonimidoyl)azepan-2-one
CID 59950932
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
CID 172812807
3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
CID 175709022
2-oxopyrrolidine-1-carboxylic acid;zinc
CID 174972169
2-(3-butyl-2-oxoazepan-1-yl)acetic acid
CID 173395720
1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxylic acid
CID 174822027

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid (CID 175308634) is 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid is O=C(O)N1CCCCC(CO)C1=O.
What is the InChIKey of 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid?
The InChIKey is YGMVPTRIFKQWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-5-6-3-1-2-4-9(7(6)11)8(12)13/h6,10H,1-5H2,(H,12,13).
What are the key properties of 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid?
3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-oxoazepane-1-carboxylic acid is sourced from PubChem (CID 175308634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).