4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid

C12H21N3O3 — CID 67493567

IUPAC4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)C2CCCNC2)CC1
InChIInChI=1S/C12H21N3O3/c16-11(10-3-1-4-13-9-10)14-5-2-6-15(8-7-14)12(17)18/h10,13H,1-9H2,(H,17,18)
InChIKeyYBRNKQBSEOSSLB-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.20
Rot. Bonds1

About 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid

4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493567) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493567
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)C2CCCNC2)CC1
InChIInChI=1S/C12H21N3O3/c16-11(10-3-1-4-13-9-10)14-5-2-6-15(8-7-14)12(17)18/h10,13H,1-9H2,(H,17,18)
InChIKeyYBRNKQBSEOSSLB-UHFFFAOYSA-N
XLogP0.20
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119297856
(4-cyclopentyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119871577
2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119844103
acetaldehyde;methane;[(3S)-piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydroiodide
CID 142545183
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247
2-[4-(piperidine-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833931
2-cyclopentyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119282220
(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119860749
4-(piperidine-3-carbonyl)piperazine-1-sulfonamide
CID 54916601
2,2-dimethyl-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 119281331

Frequently Asked Questions

What is the IUPAC name of 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid (CID 67493567) is 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(C(=O)C2CCCNC2)CC1.
What is the InChIKey of 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is YBRNKQBSEOSSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c16-11(10-3-1-4-13-9-10)14-5-2-6-15(8-7-14)12(17)18/h10,13H,1-9H2,(H,17,18).
What are the key properties of 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).