but-2-ynyl pyrrolidine-1-carboxylate

C9H13NO2 — CID 141248106

IUPACbut-2-ynyl pyrrolidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCCC1
InChIInChI=1S/C9H13NO2/c1-2-3-8-12-9(11)10-6-4-5-7-10/h4-8H2,1H3
InChIKeyHUTQCHHOJZSWKV-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.24
Rot. Bonds1

About but-2-ynyl pyrrolidine-1-carboxylate

but-2-ynyl pyrrolidine-1-carboxylate (PubChem CID 141248106) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is but-2-ynyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl pyrrolidine-1-carboxylate
PubChem CID141248106
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namebut-2-ynyl pyrrolidine-1-carboxylate
SMILESCC#CCOC(=O)N1CCCC1
InChIInChI=1S/C9H13NO2/c1-2-3-8-12-9(11)10-6-4-5-7-10/h4-8H2,1H3
InChIKeyHUTQCHHOJZSWKV-UHFFFAOYSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 4-ethylpiperidine-1-carboxylate
CID 70798628
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
4-thiocyanatobut-2-ynyl piperidine-1-carboxylate
CID 154167114
ethyl azetidine-1-carboxylate
CID 14088501
4-methoxybutyl pyrrolidine-1-carboxylate
CID 172841954
but-2-ynyl 4-[4-[carbamoyl(cyclohexyl)amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 143776520
propyl azepane-1-carboxylate
CID 91585333
fluoromethyl piperidine-1-carboxylate
CID 141168732
prop-2-ynoxymethyl piperidine-1-carboxylate
CID 163404527
(2-methoxy-2-oxoethyl) pyrrolidine-1-carboxylate
CID 118050079
2-aminopropyl pyrrolidine-1-carboxylate
CID 175158579

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl pyrrolidine-1-carboxylate?
The IUPAC name of but-2-ynyl pyrrolidine-1-carboxylate (CID 141248106) is but-2-ynyl pyrrolidine-1-carboxylate.
What is the SMILES notation for but-2-ynyl pyrrolidine-1-carboxylate?
The canonical SMILES for but-2-ynyl pyrrolidine-1-carboxylate is CC#CCOC(=O)N1CCCC1.
What is the InChIKey of but-2-ynyl pyrrolidine-1-carboxylate?
The InChIKey is HUTQCHHOJZSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-8-12-9(11)10-6-4-5-7-10/h4-8H2,1H3.
What are the key properties of but-2-ynyl pyrrolidine-1-carboxylate?
but-2-ynyl pyrrolidine-1-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 141248106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).