tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C14H25NO3 — CID 77224686

IUPACtert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCCC1CCC(CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-7-11-8-9-12(10-16)15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3
InChIKeyYNODAAQQYGFGDA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.71
Rot. Bonds4

About tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 77224686) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID77224686
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCCC1CCC(CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-5-6-7-11-8-9-12(10-16)15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3
InChIKeyYNODAAQQYGFGDA-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(hydroxymethyl)-2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 10966669
tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 66733597
tert-butyl (2S)-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145965194
tert-butyl (2S,4R)-4-hydroxy-2-(undec-10-enoxymethyl)pyrrolidine-1-carboxylate
CID 145966429
tert-butyl (2S,4R)-4-hydroxy-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145968731
tert-butyl (2S)-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145976819
tert-butyl (2S,4R)-4-hydroxy-2-(oct-7-enoxymethyl)pyrrolidine-1-carboxylate
CID 145977658
tert-butyl (2S,4R)-4-hydroxy-2-[[(E)-octadec-9-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145978828
tert-butyl (4S)-4-[(1R)-1-hydroxypent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10968083
tert-butyl (2R)-2-[(1R)-1-hydroxyprop-2-enyl]pyrrolidine-1-carboxylate
CID 15939100
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(hydroxymethyl)-3-vinylpyrrolidine
CID 23726640
tert-butyl (2S)-2-[(R)-cyclopenten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 12137144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 77224686) is tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate is C=CCCC1CCC(CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is YNODAAQQYGFGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-6-7-11-8-9-12(10-16)15(11)13(17)18-14(2,3)4/h5,11-12,16H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 77224686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).