(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid

C10H13NO4 — CID 102945677

IUPAC(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid
SMILESCC#CCNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C10H13NO4/c1-2-3-6-11-9(12)7-4-5-8(15-7)10(13)14/h7-8H,4-6H2,1H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1
InChIKeyXKUKOZNGRBVVHX-JGVFFNPUSA-N
MW211.22 g/mol
LogP-0.24
Rot. Bonds3

About (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid

(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102945677) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102945677
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid
SMILESCC#CCNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C10H13NO4/c1-2-3-6-11-9(12)7-4-5-8(15-7)10(13)14/h7-8H,4-6H2,1H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1
InChIKeyXKUKOZNGRBVVHX-JGVFFNPUSA-N
XLogP-0.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.24
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

(2R,5S)-5-(pent-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945764
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688288
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid
CID 167747533
(2R,5S)-5-(but-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945299
(2R,5S)-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944416
3-(but-2-ynylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551165
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875
(2R,5S)-5-[(3-hydroxy-2-methylpropyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945348
5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688981
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid (CID 102945677) is (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid is CC#CCNC(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is XKUKOZNGRBVVHX-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-3-6-11-9(12)7-4-5-8(15-7)10(13)14/h7-8H,4-6H2,1H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1.
What are the key properties of (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102945677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).