1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C15H26N2O3 — CID 65282949

IUPAC1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCN(C(=O)N2CCC(C)(C(=O)O)C2)CC1
InChIInChI=1S/C15H26N2O3/c1-14(2)5-4-8-16(9-6-14)13(20)17-10-7-15(3,11-17)12(18)19/h4-11H2,1-3H3,(H,18,19)
InChIKeyYYDTYFFCDCPTIT-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.42
Rot. Bonds1

About 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65282949) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65282949
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCN(C(=O)N2CCC(C)(C(=O)O)C2)CC1
InChIInChI=1S/C15H26N2O3/c1-14(2)5-4-8-16(9-6-14)13(20)17-10-7-15(3,11-17)12(18)19/h4-11H2,1-3H3,(H,18,19)
InChIKeyYYDTYFFCDCPTIT-UHFFFAOYSA-N
XLogP2.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 55177179
3-methyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63148214
1-[4-(dimethylamino)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149105
1-(3-hydroxypyrrolidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166354
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146890
1-[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146888
(4,4-dimethylazepan-1-yl)-morpholin-4-ylmethanone
CID 113246114
1-(3-methoxycarbonylpiperidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115535303
1-(3,5-dioxopiperazine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 66061829
4-methyl-1-(3-methylpiperidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63123499
1-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 63135979

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 65282949) is 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C)CCCN(C(=O)N2CCC(C)(C(=O)O)C2)CC1.
What is the InChIKey of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YYDTYFFCDCPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-14(2)5-4-8-16(9-6-14)13(20)17-10-7-15(3,11-17)12(18)19/h4-11H2,1-3H3,(H,18,19).
What are the key properties of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65282949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).