2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

C14H21N3O3 — CID 62824459

IUPAC2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)n1C
InChIInChI=1S/C14H21N3O3/c1-11-4-5-12(15(11)2)14(20)17-7-3-6-16(8-9-17)10-13(18)19/h4-5H,3,6-10H2,1-2H3,(H,18,19)
InChIKeyWOAKALZNUSXYKF-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.57
Rot. Bonds3

About 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824459) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824459
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)n1C
InChIInChI=1S/C14H21N3O3/c1-11-4-5-12(15(11)2)14(20)17-7-3-6-16(8-9-17)10-13(18)19/h4-5H,3,6-10H2,1-2H3,(H,18,19)
InChIKeyWOAKALZNUSXYKF-UHFFFAOYSA-N
XLogP0.57
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62824459) is 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is Cc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)n1C.
What is the InChIKey of 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is WOAKALZNUSXYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11-4-5-12(15(11)2)14(20)17-7-3-6-16(8-9-17)10-13(18)19/h4-5H,3,6-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).