cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid

C15H22N2O3 — CID 106390546

IUPACcis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCc2ccn(C)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C15H22N2O3/c1-3-10-6-12(13(7-10)15(19)20)14(18)16-8-11-4-5-17(2)9-11/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,16,18)(H,19,20)/t10?,12-,13+/m0/s1
InChIKeyBAQJQGCQHXJMAC-HEVMSJOKSA-N
MW278.35 g/mol
LogP1.78
Rot. Bonds5

About cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 106390546) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID106390546
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namecis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1C[C@H](C(=O)NCc2ccn(C)c2)[C@H](C(=O)O)C1
InChIInChI=1S/C15H22N2O3/c1-3-10-6-12(13(7-10)15(19)20)14(18)16-8-11-4-5-17(2)9-11/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,16,18)(H,19,20)/t10?,12-,13+/m0/s1
InChIKeyBAQJQGCQHXJMAC-HEVMSJOKSA-N
XLogP1.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106390529
2-methyl-N-[(1-methylpyrrol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 102953575
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 106032423
2-(azetidin-3-yl)-N-[(1-methylpyrrol-3-yl)methyl]acetamide
CID 103814673
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
N-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxamide
CID 82494322
3,3-difluoro-N-[(1-methylpyrrol-3-yl)methyl]cyclobutane-1-carboxamide
CID 126778492
4-ethyl-2-[(4-methylthiophen-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114511970
cis-(1R,2S)-2-(1-methylpyrrol-3-yl)cyclopropane-1-carboxylic acid
CID 96655999
4-ethyl-2-(2-methylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511327
cis-(1R,2S)-4-methyl-2-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114181906
trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119381

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid (CID 106390546) is cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid is CCC1C[C@H](C(=O)NCc2ccn(C)c2)[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is BAQJQGCQHXJMAC-HEVMSJOKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-10-6-12(13(7-10)15(19)20)14(18)16-8-11-4-5-17(2)9-11/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,16,18)(H,19,20)/t10?,12-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-ethyl-2-[(1-methylpyrrol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106390546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).