2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

C13H23N3O3 — CID 79384809

IUPAC2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1NCCC1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H23N3O3/c1-10-11(3-4-14-10)13(19)16-6-2-5-15(7-8-16)9-12(17)18/h10-11,14H,2-9H2,1H3,(H,17,18)
InChIKeyFSLACDWBXLOJOA-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.40
Rot. Bonds3

About 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 79384809) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID79384809
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1NCCC1C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H23N3O3/c1-10-11(3-4-14-10)13(19)16-6-2-5-15(7-8-16)9-12(17)18/h10-11,14H,2-9H2,1H3,(H,17,18)
InChIKeyFSLACDWBXLOJOA-UHFFFAOYSA-N
XLogP-0.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylpiperidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 107068136
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825334
N-ethyl-4-(2-methylpyrrolidine-3-carbonyl)piperazine-1-carboxamide
CID 79389325
[(2R,3S)-2-methylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 97050947
(2-methylpyrrolidin-3-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 79388557
(2-methylpyrrolidin-3-yl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 102953558
2-[4-(2,6-dimethylpiperidine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823055
4-ethyl-1-(2-methylpyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
CID 79384911
2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid
CID 107175413
(3,5-dimethylpiperidin-1-yl)-(2-methylpyrrolidin-3-yl)methanone
CID 79383471
(2-methylpyrrolidin-3-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 79388150
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methylpyrrolidin-3-yl)methanone
CID 81103357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 79384809) is 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid is CC1NCCC1C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is FSLACDWBXLOJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-10-11(3-4-14-10)13(19)16-6-2-5-15(7-8-16)9-12(17)18/h10-11,14H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 269.34 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 79384809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).