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

C12H21N3O3 — CID 63030858

IUPAC1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CCC(C(=O)O)C2)CC1
InChIInChI=1S/C12H21N3O3/c1-13-4-2-5-14(8-7-13)12(18)15-6-3-10(9-15)11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyACOMRJRFROYWGJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.15
Rot. Bonds1

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

1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63030858) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63030858
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1CCCN(C(=O)N2CCC(C(=O)O)C2)CC1
InChIInChI=1S/C12H21N3O3/c1-13-4-2-5-14(8-7-13)12(18)15-6-3-10(9-15)11(16)17/h10H,2-9H2,1H3,(H,16,17)
InChIKeyACOMRJRFROYWGJ-UHFFFAOYSA-N
XLogP0.15
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 117068106
1-(4-methylazepane-1-carbonyl)piperidine-3-carboxylic acid
CID 63627410
(3R)-1-(4-methoxycarbonylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81127706
1-(4,4-dimethylpiperidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032464
1-[4-(dimethylamino)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 43586350
4-methyl-1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 55230911
(3S)-1-(4-aminopiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81125729
1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 123306117
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
1-(3-carbamoylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114082318
(3S)-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125571
(3-aminopiperidin-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 131532864

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid (CID 63030858) is 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid is CN1CCCN(C(=O)N2CCC(C(=O)O)C2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ACOMRJRFROYWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-13-4-2-5-14(8-7-13)12(18)15-6-3-10(9-15)11(16)17/h10H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid?
1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).