prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate

C8H11NO3 — CID 130626651

IUPACprop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESC#CCOC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C8H11NO3/c1-2-5-12-8(11)9-4-3-7(10)6-9/h1,7,10H,3-6H2/t7-/m0/s1
InChIKeyHRJFDLUXBZXIHT-ZETCQYMHSA-N
MW169.18 g/mol
LogP-0.18
Rot. Bonds1

About prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate

prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 130626651) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID130626651
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameprop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESC#CCOC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C8H11NO3/c1-2-5-12-8(11)9-4-3-7(10)6-9/h1,7,10H,3-6H2/t7-/m0/s1
InChIKeyHRJFDLUXBZXIHT-ZETCQYMHSA-N
XLogP-0.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.18
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

ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
5,5-dimethylhexyl (3R)-3-hydroxypyrrolidine-1-carboxylate
CID 69001504
[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
CID 178029392
prop-2-ynyl 2-aminopyrrolidine-1-carboxylate
CID 175511332
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
(3S)-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 173100339
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
prop-2-ynyl 3-hydroxy-3-methylazetidine-1-carboxylate
CID 131001167
ethyl 2-amino-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoate
CID 107217271
cyclohexa-1,3-dien-1-ylmethyl 3-hydroxypyrrolidine-1-carboxylate
CID 71102630
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 130626651) is prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate is C#CCOC(=O)N1CC[C@H](O)C1.
What is the InChIKey of prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is HRJFDLUXBZXIHT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-5-12-8(11)9-4-3-7(10)6-9/h1,7,10H,3-6H2/t7-/m0/s1.
What are the key properties of prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 169.18 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 130626651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).