(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid

C13H17NO4 — CID 102945558

IUPAC(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid
SMILESC#CCN(CC1CC1)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H17NO4/c1-2-7-14(8-9-3-4-9)12(15)10-5-6-11(18-10)13(16)17/h1,9-11H,3-8H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyHNYGYKPPXVUZPL-WDEREUQCSA-N
MW251.28 g/mol
LogP0.49
Rot. Bonds5

About (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945558) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102945558
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid
SMILESC#CCN(CC1CC1)C(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H17NO4/c1-2-7-14(8-9-3-4-9)12(15)10-5-6-11(18-10)13(16)17/h1,9-11H,3-8H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyHNYGYKPPXVUZPL-WDEREUQCSA-N
XLogP0.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
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-[cyclopropyl(cyclopropylmethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945325
N-(cyclopropylmethyl)-2,2,3,3-tetramethyl-N-prop-2-ynylcyclopropane-1-carboxamide
CID 115532543
1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
CID 115549872
methyl N-(cyclopropylmethyl)-N-prop-2-ynylcarbamate
CID 115549687
N-(cyclopropylmethyl)-N-prop-2-ynylbicyclo[2.2.1]heptane-2-carboxamide
CID 115532495
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
2-[[cyclopropylmethyl(ethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284715
N-(cyclopropylmethyl)-2-methoxy-N-prop-2-ynylacetamide
CID 115532424
(2R)-5-prop-2-ynyloxolane-2-carboxylic acid
CID 175215996
5-[2-cyanoethyl(ethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688228
2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
CID 79287703
5-[ethyl(2-ethylbutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687792

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid (CID 102945558) is (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid is C#CCN(CC1CC1)C(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is HNYGYKPPXVUZPL-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-7-14(8-9-3-4-9)12(15)10-5-6-11(18-10)13(16)17/h1,9-11H,3-8H2,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).