1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid

C12H20N2O4 — CID 107405522

IUPAC1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid
SMILESCC1(O)CCCN(C(=O)N2CC(C(=O)O)C2)CC1
InChIInChI=1S/C12H20N2O4/c1-12(18)3-2-5-13(6-4-12)11(17)14-7-9(8-14)10(15)16/h9,18H,2-8H2,1H3,(H,15,16)
InChIKeyBVNCIHSELMIDEU-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.36
Rot. Bonds1

About 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid

1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid (PubChem CID 107405522) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid
PubChem CID107405522
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid
SMILESCC1(O)CCCN(C(=O)N2CC(C(=O)O)C2)CC1
InChIInChI=1S/C12H20N2O4/c1-12(18)3-2-5-13(6-4-12)11(17)14-7-9(8-14)10(15)16/h9,18H,2-8H2,1H3,(H,15,16)
InChIKeyBVNCIHSELMIDEU-UHFFFAOYSA-N
XLogP0.36
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-4-methylpiperidine-1-carbonyl)azetidine-3-carboxylic acid
CID 81114915
(3-hydroxy-3-methylpyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103727843
2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid
CID 107405675
1-(4,4-dimethylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032464
1-[3-(4-hydroxy-4-methylazepane-1-carbonyl)piperidin-1-yl]ethanone
CID 107406558
cyclopropyl-[3-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-1-yl]methanone
CID 80702617
(3R)-1-(8-azaspiro[4.5]decane-8-carbonyl)piperidine-3-carboxylic acid
CID 81121128
(2-aminocycloheptyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404307
4-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 55177179
4-(4,4-dimethylazepane-1-carbonyl)morpholine-2-carboxylic acid
CID 65282177
4-hydroxy-4-methylpiperidine-1-carboxylic acid
CID 22507740
1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one
CID 107408928

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid (CID 107405522) is 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid is CC1(O)CCCN(C(=O)N2CC(C(=O)O)C2)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid?
The InChIKey is BVNCIHSELMIDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-12(18)3-2-5-13(6-4-12)11(17)14-7-9(8-14)10(15)16/h9,18H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid?
1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepane-1-carbonyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 107405522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).