4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid

C13H23N3O3 — CID 55230911

IUPAC4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCCN(C)CC2)CC1C(=O)O
InChIInChI=1S/C13H23N3O3/c1-10-8-16(9-11(10)12(17)18)13(19)15-5-3-4-14(2)6-7-15/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyQXLMGRCGAICGSG-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.40
Rot. Bonds1

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

4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 55230911) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID55230911
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)N2CCCN(C)CC2)CC1C(=O)O
InChIInChI=1S/C13H23N3O3/c1-10-8-16(9-11(10)12(17)18)13(19)15-5-3-4-14(2)6-7-15/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyQXLMGRCGAICGSG-UHFFFAOYSA-N
XLogP0.40
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(4-ethylpiperazine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085861
1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63030858
4-methyl-1-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 103500429
(3S,4S)-4-methyl-1-(2-methyl-1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 114085920
4-methyl-1-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 63721838
(3S,4S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 98539048
azocan-1-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 117068106
4-methyl-1-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721852
4-methyl-1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 102744923
azetidin-1-yl-(3-methylpyrrolidin-1-yl)methanone
CID 166738845
1-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 64599644
1-(3,3-dimethylmorpholine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55230340

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid (CID 55230911) is 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)N2CCCN(C)CC2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QXLMGRCGAICGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-10-8-16(9-11(10)12(17)18)13(19)15-5-3-4-14(2)6-7-15/h10-11H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55230911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).