3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid

C14H21N3O4 — CID 107405748

IUPAC3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)N2CCCC(C)(O)CC2)c(C(=O)O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-9-8-10(11(15-9)12(18)19)16-13(20)17-6-3-4-14(2,21)5-7-17/h8,15,21H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRREZBTKTGBPGRD-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.79
Rot. Bonds2

About 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid

3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 107405748) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID107405748
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1cc(NC(=O)N2CCCC(C)(O)CC2)c(C(=O)O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-9-8-10(11(15-9)12(18)19)16-13(20)17-6-3-4-14(2,21)5-7-17/h8,15,21H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRREZBTKTGBPGRD-UHFFFAOYSA-N
XLogP1.79
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]-1H-pyrrole-2-carboxylic acid
CID 103500492
N-(2-chlorophenyl)-4-hydroxy-4-methylazepane-1-carboxamide
CID 107406894
N-(4-acetylphenyl)-4-hydroxy-4-methylazepane-1-carboxamide
CID 107406879
(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide
CID 125166380
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
1-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 107405645
(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide
CID 125139785
5-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 81108634
N-cyclopropyl-4-hydroxy-4-methylazepane-1-carboxamide
CID 107404102
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
N-cyclobutyl-4-hydroxy-4-methylazepane-1-carboxamide
CID 107404109

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid (CID 107405748) is 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(NC(=O)N2CCCC(C)(O)CC2)c(C(=O)O)[nH]1.
What is the InChIKey of 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is RREZBTKTGBPGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9-8-10(11(15-9)12(18)19)16-13(20)17-6-3-4-14(2,21)5-7-17/h8,15,21H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 107405748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).