2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid

C12H17N3O4 — CID 116644810

IUPAC2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid
SMILESCC#CCCNC(=O)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-2-3-4-5-14-12(19)15-7-6-13-11(18)9(15)8-10(16)17/h9H,4-8H2,1H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyFTAFTSFEVFLORE-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.62
Rot. Bonds4

About 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid

2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid (PubChem CID 116644810) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid
PubChem CID116644810
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid
SMILESCC#CCCNC(=O)N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-2-3-4-5-14-12(19)15-7-6-13-11(18)9(15)8-10(16)17/h9H,4-8H2,1H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyFTAFTSFEVFLORE-UHFFFAOYSA-N
XLogP-0.62
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(carbamoylamino)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 83114279
2-[1-(2-chloroprop-2-enylcarbamoyl)-3-oxopiperazin-2-yl]acetic acid
CID 113464816
2-[1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 65231671
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopiperazin-2-yl]acetic acid
CID 2756051
2-[1-(1-aminocyclopropanecarbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 65458641
2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 119074318
2-(1-octanoyl-3-oxopiperazin-2-yl)acetic acid
CID 62032428
2-[3-oxo-1-[2-(prop-2-enylamino)acetyl]piperazin-2-yl]acetic acid
CID 79278410
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
2-[1-(5-aminohexanoyl)-3-oxopiperazin-2-yl]acetic acid
CID 82851582
2-[1-[2-(1-methoxycyclobutyl)acetyl]-3-oxopiperazin-2-yl]acetic acid
CID 103555657
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid (CID 116644810) is 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid is CC#CCCNC(=O)N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid?
The InChIKey is FTAFTSFEVFLORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-3-4-5-14-12(19)15-7-6-13-11(18)9(15)8-10(16)17/h9H,4-8H2,1H3,(H,13,18)(H,14,19)(H,16,17).
What are the key properties of 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid?
2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid has a molecular weight of 267.28 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 116644810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).