2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid

C12H18N2O4 — CID 106232126

IUPAC2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid
SMILESC#CC(CC)NC(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C12H18N2O4/c1-3-9(4-2)13-12(17)14-5-6-18-10(8-14)7-11(15)16/h1,9-10H,4-8H2,2H3,(H,13,17)(H,15,16)
InChIKeyDFERUTHTJHFFNZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds4

About 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid

2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid (PubChem CID 106232126) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid
PubChem CID106232126
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid
SMILESC#CC(CC)NC(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C12H18N2O4/c1-3-9(4-2)13-12(17)14-5-6-18-10(8-14)7-11(15)16/h1,9-10H,4-8H2,2H3,(H,13,17)(H,15,16)
InChIKeyDFERUTHTJHFFNZ-UHFFFAOYSA-N
XLogP0.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)morpholin-2-yl]acetic acid
CID 104829302
2-[4-(1-cyclopropylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 66435617
2-[4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]morpholin-2-yl]acetic acid
CID 66433511
2-[4-(3-methylbutylcarbamoyl)morpholin-2-yl]acetic acid
CID 66435211
2-[4-[(2-methylcyclopropyl)carbamoyl]morpholin-2-yl]acetic acid
CID 66435660
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
2-[4-(1-thiophen-2-ylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 66436008
2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid
CID 124515405
2-[4-(2-amino-2-ethylbutanoyl)morpholin-2-yl]acetic acid
CID 79813878
2-[4-[[2-oxo-2-(propylamino)ethyl]carbamoyl]morpholin-2-yl]acetic acid
CID 66433095
2-[4-[2-(carbamoylamino)-3-methylpentanoyl]morpholin-2-yl]acetic acid
CID 66420571
2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 114187992

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid (CID 106232126) is 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid is C#CC(CC)NC(=O)N1CCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid?
The InChIKey is DFERUTHTJHFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-9(4-2)13-12(17)14-5-6-18-10(8-14)7-11(15)16/h1,9-10H,4-8H2,2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid?
2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 106232126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).