methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate

C10H15NO3 — CID 166022780

IUPACmethyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate
SMILESC#C[C@](C)(O)[C@@H]1CCCN1C(=O)OC
InChIInChI=1S/C10H15NO3/c1-4-10(2,13)8-6-5-7-11(8)9(12)14-3/h1,8,13H,5-7H2,2-3H3/t8-,10-/m0/s1
InChIKeyKEEXUUGILKNNNG-WPRPVWTQSA-N
MW197.23 g/mol
LogP0.60
Rot. Bonds1

About methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate

methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate (PubChem CID 166022780) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate
PubChem CID166022780
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate
SMILESC#C[C@](C)(O)[C@@H]1CCCN1C(=O)OC
InChIInChI=1S/C10H15NO3/c1-4-10(2,13)8-6-5-7-11(8)9(12)14-3/h1,8,13H,5-7H2,2-3H3/t8-,10-/m0/s1
InChIKeyKEEXUUGILKNNNG-WPRPVWTQSA-N
XLogP0.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.60
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

methyl (2R)-2-(chlorosulfonylamino)piperidine-1-carboxylate
CID 141034035
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 102537931
ethyl (2S)-2-(3-hydroxy-1,5-diiodopenta-1,4-diyn-3-yl)pyrrolidine-1-carboxylate
CID 67962604
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943
tert-butyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175441419
tert-butyl (2S)-2-[(1R)-1-cyclopentyl-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 147955104
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
methyl (2S)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxypyrrolidine-1-carboxylate
CID 69336381
(2-chlorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175094409
methyl (2R)-2-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 44550100
methyl 2-[2-(methylamino)propyl]piperidine-1-carboxylate
CID 112714077

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate (CID 166022780) is methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate is C#C[C@](C)(O)[C@@H]1CCCN1C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is KEEXUUGILKNNNG-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-10(2,13)8-6-5-7-11(8)9(12)14-3/h1,8,13H,5-7H2,2-3H3/t8-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate?
methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-2-hydroxybut-3-yn-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166022780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).