2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid

C19H25NO4 — CID 21025676

IUPAC2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CCOCC1)CC1(Cc2ccccc2)CC1
InChIInChI=1S/C19H25NO4/c21-17(20-8-10-24-11-9-20)12-16(18(22)23)14-19(6-7-19)13-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,22,23)
InChIKeyYZKAEALRBUEMRG-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.35
Rot. Bonds7

About 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid

2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid (PubChem CID 21025676) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid
PubChem CID21025676
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CCOCC1)CC1(Cc2ccccc2)CC1
InChIInChI=1S/C19H25NO4/c21-17(20-8-10-24-11-9-20)12-16(18(22)23)14-19(6-7-19)13-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,22,23)
InChIKeyYZKAEALRBUEMRG-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
(2R)-2-ethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 59930843
(3S)-3-amino-1-morpholin-4-yl-5-phenylpentan-1-one
CID 59325114
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
2-(benzylamino)-1-morpholin-4-ylethanone
CID 23252432
(2R)-4-methyl-2-(2-morpholin-4-yl-2-oxoethyl)pentanoic acid
CID 54200282
3-(furan-2-yl)-1-morpholin-4-yl-4-phenylbutan-1-one
CID 131907306
2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid
CID 123101724
(3R)-3-(4-chlorophenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 26317426
[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919882
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
N-(2-morpholin-4-yl-2-oxoethyl)-N-(3-phenylpropyl)acetamide
CID 113165782

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid?
The IUPAC name of 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid (CID 21025676) is 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid.
What is the SMILES notation for 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid?
The canonical SMILES for 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid is O=C(O)C(CC(=O)N1CCOCC1)CC1(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid?
The InChIKey is YZKAEALRBUEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c21-17(20-8-10-24-11-9-20)12-16(18(22)23)14-19(6-7-19)13-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,22,23).
What are the key properties of 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid?
2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylcyclopropyl)methyl]-4-morpholin-4-yl-4-oxobutanoic acid is sourced from PubChem (CID 21025676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).