tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate

C14H23NO3 — CID 19597685

IUPACtert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate
SMILESC#CC(O)CCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-12(16)9-8-11-7-6-10-15(11)13(17)18-14(2,3)4/h1,11-12,16H,6-10H2,2-4H3
InChIKeyIBDQWERNMGUSIX-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate (PubChem CID 19597685) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate
PubChem CID19597685
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate
SMILESC#CC(O)CCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-5-12(16)9-8-11-7-6-10-15(11)13(17)18-14(2,3)4/h1,11-12,16H,6-10H2,2-4H3
InChIKeyIBDQWERNMGUSIX-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.16
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

tert-butyl 2-(3-hydroxy-4-methylpentyl)pyrrolidine-1-carboxylate
CID 119054361
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
CID 11068638
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
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3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
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tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl 2-[(hex-1-yn-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106226649
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate (CID 19597685) is tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate is C#CC(O)CCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is IBDQWERNMGUSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-12(16)9-8-11-7-6-10-15(11)13(17)18-14(2,3)4/h1,11-12,16H,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxypent-4-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 19597685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).