2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid

C14H24N2O3 — CID 67493181

IUPAC2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(C1CCCCCC1)C1CNCCCN1C(=O)O
InChIInChI=1S/C14H24N2O3/c17-13(11-6-3-1-2-4-7-11)12-10-15-8-5-9-16(12)14(18)19/h11-12,15H,1-10H2,(H,18,19)
InChIKeyNAEXMGCSOWKTIL-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.87
Rot. Bonds2

About 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid

2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493181) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493181
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(C1CCCCCC1)C1CNCCCN1C(=O)O
InChIInChI=1S/C14H24N2O3/c17-13(11-6-3-1-2-4-7-11)12-10-15-8-5-9-16(12)14(18)19/h11-12,15H,1-10H2,(H,18,19)
InChIKeyNAEXMGCSOWKTIL-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentanecarbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493440
(2R)-1-[(3R)-piperidine-3-carbonyl]piperidine-2-carboxylic acid
CID 81134943
2-ethyl-1,4-diazepane-1-carboxylic acid
CID 68851233
2-tert-butyl-1,4-diazepane-1-carboxylic acid
CID 54024721
cyclobutyl-[(3R)-piperidin-3-yl]methanone
CID 124604189
(2-methylpiperidin-1-yl)-[(3R)-piperidin-3-yl]methanone
CID 81123466
di(piperidin-3-yl)methanone
CID 69183047
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
2-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 54289954
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
1-methyl-1,4-diazepane-2-carboxylic acid
CID 23090542
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-piperidin-3-ylmethanone
CID 102726290

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid (CID 67493181) is 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid is O=C(C1CCCCCC1)C1CNCCCN1C(=O)O.
What is the InChIKey of 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is NAEXMGCSOWKTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c17-13(11-6-3-1-2-4-7-11)12-10-15-8-5-9-16(12)14(18)19/h11-12,15H,1-10H2,(H,18,19).
What are the key properties of 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid?
2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptanecarbonyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).