(3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid

C12H17NO5 — CID 170988249

IUPAC(3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid
SMILESCc1c[nH]c(C(=O)O[C@H](C)C[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C12H17NO5/c1-7-3-10(13-6-7)12(17)18-8(2)4-9(14)5-11(15)16/h3,6,8-9,13-14H,4-5H2,1-2H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyNAWMSFXAOXUHSC-RKDXNWHRSA-N
MW255.27 g/mol
LogP1.09
Rot. Bonds6

About (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid

(3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid (PubChem CID 170988249) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid.

Molecular Properties

Compound Name(3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid
PubChem CID170988249
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid
SMILESCc1c[nH]c(C(=O)O[C@H](C)C[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C12H17NO5/c1-7-3-10(13-6-7)12(17)18-8(2)4-9(14)5-11(15)16/h3,6,8-9,13-14H,4-5H2,1-2H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyNAWMSFXAOXUHSC-RKDXNWHRSA-N
XLogP1.09
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrrolostatin
CID 5353914
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
methyl 4-propionyl-1H-pyrrole-2-carboxylate
CID 40148016
Methyl 4-methylpyrrole-2-carboxylate
CID 205982
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 643361
Manzacidin D
CID 479950
2-Methyl 1H-pyrrole-2,4-dicarboxylate
CID 12459971
tert-butyl 1H-pyrrole-2-carboxylate
CID 15458947
Ethyl 4-formyl-1H-pyrrole-2-carboxylate
CID 321486
Phallusialide C
CID 155545017

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The IUPAC name of (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid (CID 170988249) is (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid.
What is the SMILES notation for (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The canonical SMILES for (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid is Cc1c[nH]c(C(=O)O[C@H](C)C[C@@H](O)CC(=O)O)c1.
What is the InChIKey of (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
The InChIKey is NAWMSFXAOXUHSC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7-3-10(13-6-7)12(17)18-8(2)4-9(14)5-11(15)16/h3,6,8-9,13-14H,4-5H2,1-2H3,(H,15,16)/t8-,9-/m1/s1.
What are the key properties of (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid?
(3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-hydroxy-5-(4-methyl-1H-pyrrole-2-carbonyl)oxyhexanoic acid is sourced from PubChem (CID 170988249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).