trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid

C15H20N2O4 — CID 97324250

IUPACtrans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCC[C@@H]2C(=O)O)c1C
InChIInChI=1S/C15H20N2O4/c1-7-12(9(3)18)8(2)16-13(7)14(19)17-11-6-4-5-10(11)15(20)21/h10-11,16H,4-6H2,1-3H3,(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyUVTOFVSYCMVRNT-QWRGUYRKSA-N
MW292.33 g/mol
LogP1.82
Rot. Bonds4

About trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 97324250) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
PubChem CID97324250
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Nametrans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCC[C@@H]2C(=O)O)c1C
InChIInChI=1S/C15H20N2O4/c1-7-12(9(3)18)8(2)16-13(7)14(19)17-11-6-4-5-10(11)15(20)21/h10-11,16H,4-6H2,1-3H3,(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyUVTOFVSYCMVRNT-QWRGUYRKSA-N
XLogP1.82
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid (CID 97324250) is trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid is CC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCC[C@@H]2C(=O)O)c1C.
What is the InChIKey of trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is UVTOFVSYCMVRNT-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-7-12(9(3)18)8(2)16-13(7)14(19)17-11-6-4-5-10(11)15(20)21/h10-11,16H,4-6H2,1-3H3,(H,17,19)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 97324250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).