(5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid

C13H18N2O5 — CID 170988247

IUPAC(5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid
SMILESCC(=O)Nc1c[nH]c(C(=O)O[C@H](C)CCCC(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-8(4-3-5-12(17)18)20-13(19)11-6-10(7-14-11)15-9(2)16/h6-8,14H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyHAXKVNILDCVXBJ-MRVPVSSYSA-N
MW282.30 g/mol
LogP1.77
Rot. Bonds7

About (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid

(5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid (PubChem CID 170988247) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid.

Molecular Properties

Compound Name(5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid
PubChem CID170988247
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid
SMILESCC(=O)Nc1c[nH]c(C(=O)O[C@H](C)CCCC(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-8(4-3-5-12(17)18)20-13(19)11-6-10(7-14-11)15-9(2)16/h6-8,14H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyHAXKVNILDCVXBJ-MRVPVSSYSA-N
XLogP1.77
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-Nitropyrrole-2-carboxylate
CID 242169
Ethyl 4-acetamido-1-methylpyrrole-2-carboxylate
CID 332143
Methyl 4-amino-1H-pyrrole-2-carboxylate hydrochloride
CID 43810572
Endostemonine J
CID 170988243
Endostemonine B
CID 170988245
Endostemonine C
CID 170988246
Endostemonine G
CID 170988250
methyl 4-(tert-butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylate
CID 11345817
Endostemonine E
CID 170988248
Endostemonine F
CID 170988249
Endostemonine H
CID 170988251
Endostemonine I
CID 170988252

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The IUPAC name of (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid (CID 170988247) is (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid.
What is the SMILES notation for (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The canonical SMILES for (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid is CC(=O)Nc1c[nH]c(C(=O)O[C@H](C)CCCC(=O)O)c1.
What is the InChIKey of (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The InChIKey is HAXKVNILDCVXBJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(4-3-5-12(17)18)20-13(19)11-6-10(7-14-11)15-9(2)16/h6-8,14H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
(5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-acetamido-1H-pyrrole-2-carbonyl)oxyhexanoic acid is sourced from PubChem (CID 170988247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).