cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate

C17H24N2O4 — CID 99599427

IUPACcis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C17H24N2O4/c1-11(20)12-9-15(19(2)10-12)16(21)18-14-8-6-4-5-7-13(14)17(22)23-3/h9-10,13-14H,4-8H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyWSWUQNNCWVOQMK-UONOGXRCSA-N
MW320.39 g/mol
LogP2.08
Rot. Bonds4

About cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate

cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate (PubChem CID 99599427) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate
PubChem CID99599427
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namecis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1cc(C(C)=O)cn1C
InChIInChI=1S/C17H24N2O4/c1-11(20)12-9-15(19(2)10-12)16(21)18-14-8-6-4-5-7-13(14)17(22)23-3/h9-10,13-14H,4-8H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyWSWUQNNCWVOQMK-UONOGXRCSA-N
XLogP2.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]cycloheptane-1-carboxylate
CID 71972240
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide
CID 119612147
4-acetyl-N-(2-amino-1-cyclohexylethyl)-1-methylpyrrole-2-carboxamide
CID 119589885
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
CID 119612146
4-acetyl-1-methyl-N-piperidin-4-ylpyrrole-2-carboxamide
CID 119387080
2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64813703
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47337732
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
CID 97053849
methyl 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]acetate
CID 43409093
[2-(cyclopropylamino)-2-oxoethyl] 4-acetyl-1-methylpyrrole-2-carboxylate
CID 27188579
1-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43350928
4-acetyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
CID 107845337

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate (CID 99599427) is cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate is COC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1cc(C(C)=O)cn1C.
What is the InChIKey of cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate?
The InChIKey is WSWUQNNCWVOQMK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(20)12-9-15(19(2)10-12)16(21)18-14-8-6-4-5-7-13(14)17(22)23-3/h9-10,13-14H,4-8H2,1-3H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate?
cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 99599427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).