2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid

C13H17N3O4 — CID 102891658

IUPAC2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid
SMILESCN1CCCN(C(=O)c2cccn2CC(=O)O)CC1=O
InChIInChI=1S/C13H17N3O4/c1-14-5-3-7-16(8-11(14)17)13(20)10-4-2-6-15(10)9-12(18)19/h2,4,6H,3,5,7-9H2,1H3,(H,18,19)
InChIKeyQPGNAXPDGYFOKA-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.12
Rot. Bonds3

About 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid

2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid (PubChem CID 102891658) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid
PubChem CID102891658
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid
SMILESCN1CCCN(C(=O)c2cccn2CC(=O)O)CC1=O
InChIInChI=1S/C13H17N3O4/c1-14-5-3-7-16(8-11(14)17)13(20)10-4-2-6-15(10)9-12(18)19/h2,4,6H,3,5,7-9H2,1H3,(H,18,19)
InChIKeyQPGNAXPDGYFOKA-UHFFFAOYSA-N
XLogP-0.12
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-tert-butylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79321939
2-[2-(4-propylazepane-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322507
2-[2-(4-methylsulfonylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79322489
2-[2-(3-hydroxypyrrolidine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79331961
2-[2-[4-(2-methylpropyl)piperazine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 79322304
2-[2-(2,2,6,6-tetramethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
CID 102745112
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)pyrrol-1-yl]acetic acid
CID 79321915
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)-1H-imidazole-5-carboxylic acid
CID 102888664
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
2-[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 112627156
2-[2-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrol-1-yl]acetic acid
CID 114799242
2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
CID 79325233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid (CID 102891658) is 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid is CN1CCCN(C(=O)c2cccn2CC(=O)O)CC1=O.
What is the InChIKey of 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
The InChIKey is QPGNAXPDGYFOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-14-5-3-7-16(8-11(14)17)13(20)10-4-2-6-15(10)9-12(18)19/h2,4,6H,3,5,7-9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid?
2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid has a molecular weight of 279.30 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 102891658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).