cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

C14H20N2O3 — CID 125132467

IUPACcis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](CCc1cccn1C)NC(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(5-6-10-4-3-7-16(10)2)15-13(17)11-8-12(11)14(18)19/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t9-,11-,12+/m1/s1
InChIKeyJGXITMIKAFEPGI-JLLWLGSASA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds6

About cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125132467) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125132467
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namecis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](CCc1cccn1C)NC(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(5-6-10-4-3-7-16(10)2)15-13(17)11-8-12(11)14(18)19/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t9-,11-,12+/m1/s1
InChIKeyJGXITMIKAFEPGI-JLLWLGSASA-N
XLogP1.18
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125132467) is cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid is C[C@H](CCc1cccn1C)NC(=O)[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JGXITMIKAFEPGI-JLLWLGSASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(5-6-10-4-3-7-16(10)2)15-13(17)11-8-12(11)14(18)19/h3-4,7,9,11-12H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t9-,11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).