2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid

C12H18N2O3 — CID 106232396

IUPAC2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid
SMILESC#CC(CCC)NC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H18N2O3/c1-3-5-10(4-2)13-12(17)14-7-9(8-14)6-11(15)16/h2,9-10H,3,5-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyKBMMTCBCKSFGQP-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.90
Rot. Bonds5

About 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid

2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid (PubChem CID 106232396) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid
PubChem CID106232396
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid
SMILESC#CC(CCC)NC(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C12H18N2O3/c1-3-5-10(4-2)13-12(17)14-7-9(8-14)6-11(15)16/h2,9-10H,3,5-8H2,1H3,(H,13,17)(H,15,16)
InChIKeyKBMMTCBCKSFGQP-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid (CID 106232396) is 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid is C#CC(CCC)NC(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid?
The InChIKey is KBMMTCBCKSFGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-5-10(4-2)13-12(17)14-7-9(8-14)6-11(15)16/h2,9-10H,3,5-8H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid?
2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid has a molecular weight of 238.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 106232396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).