(3R)-3-(2-methylimidazol-1-yl)butanoate

C8H11N2O2- — CID 6940829

IUPAC(3R)-3-(2-methylimidazol-1-yl)butanoate
SMILESCc1nccn1[C@H](C)CC(=O)[O-]
InChIInChI=1S/C8H12N2O2/c1-6(5-8(11)12)10-4-3-9-7(10)2/h3-4,6H,5H2,1-2H3,(H,11,12)/p-1/t6-/m1/s1
InChIKeyDUZTXWPXVXFETG-ZCFIWIBFSA-M
MW167.19 g/mol
LogP-0.11
Rot. Bonds3

About (3R)-3-(2-methylimidazol-1-yl)butanoate

(3R)-3-(2-methylimidazol-1-yl)butanoate (PubChem CID 6940829) has the molecular formula C8H11N2O2- and a molecular weight of 167.19 g/mol. Its IUPAC name is (3R)-3-(2-methylimidazol-1-yl)butanoate.

Molecular Properties

Compound Name(3R)-3-(2-methylimidazol-1-yl)butanoate
PubChem CID6940829
Molecular FormulaC8H11N2O2-
Molecular Weight167.19 g/mol
Exact Mass167.08
IUPAC Name(3R)-3-(2-methylimidazol-1-yl)butanoate
SMILESCc1nccn1[C@H](C)CC(=O)[O-]
InChIInChI=1S/C8H12N2O2/c1-6(5-8(11)12)10-4-3-9-7(10)2/h3-4,6H,5H2,1-2H3,(H,11,12)/p-1/t6-/m1/s1
InChIKeyDUZTXWPXVXFETG-ZCFIWIBFSA-M
XLogP-0.11
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885
3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510754
(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide
CID 125162758
(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 97189671
2-methyl-4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)pentanamide
CID 64704686
[2-[2-(2-methylimidazol-1-yl)propoxy]-1-phosphonoethyl]phosphonic acid
CID 19766363
2-(2-methylimidazol-1-yl)-N-propan-2-ylpropanamide
CID 63810179
3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 110244178
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 95851745
(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide
CID 126436301
4-[(3R)-3-(2-methylimidazol-1-yl)butanoyl]-1-(4-methylphenyl)piperazin-2-one
CID 96574232
3-(2-methylimidazol-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]butanamide
CID 91840007

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylimidazol-1-yl)butanoate?
The IUPAC name of (3R)-3-(2-methylimidazol-1-yl)butanoate (CID 6940829) is (3R)-3-(2-methylimidazol-1-yl)butanoate.
What is the SMILES notation for (3R)-3-(2-methylimidazol-1-yl)butanoate?
The canonical SMILES for (3R)-3-(2-methylimidazol-1-yl)butanoate is Cc1nccn1[C@H](C)CC(=O)[O-].
What is the InChIKey of (3R)-3-(2-methylimidazol-1-yl)butanoate?
The InChIKey is DUZTXWPXVXFETG-ZCFIWIBFSA-M. The full InChI is InChI=1S/C8H12N2O2/c1-6(5-8(11)12)10-4-3-9-7(10)2/h3-4,6H,5H2,1-2H3,(H,11,12)/p-1/t6-/m1/s1.
What are the key properties of (3R)-3-(2-methylimidazol-1-yl)butanoate?
(3R)-3-(2-methylimidazol-1-yl)butanoate has a molecular weight of 167.19 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylimidazol-1-yl)butanoate is sourced from PubChem (CID 6940829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).