tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate

C16H24N2O4 — CID 23531083

IUPACtert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate
SMILESC#CCNC(=O)C1CC(=O)N(C(CC)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O4/c1-6-8-17-14(20)11-9-13(19)18(10-11)12(7-2)15(21)22-16(3,4)5/h1,11-12H,7-10H2,2-5H3,(H,17,20)
InChIKeyOOPGQKXMEQVLON-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.70
Rot. Bonds5

About tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate

tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate (PubChem CID 23531083) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate
PubChem CID23531083
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate
SMILESC#CCNC(=O)C1CC(=O)N(C(CC)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O4/c1-6-8-17-14(20)11-9-13(19)18(10-11)12(7-2)15(21)22-16(3,4)5/h1,11-12H,7-10H2,2-5H3,(H,17,20)
InChIKeyOOPGQKXMEQVLON-UHFFFAOYSA-N
XLogP0.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carbothioic S-acid
CID 59256860
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725
tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
CID 22387022
ethyl 1-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-7-oxoazepane-4-carboxylate
CID 23545594
N-(2-ethylbutyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 113232057
tert-butyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]pentanoate
CID 168658834
tert-butyl N-[2-methyl-2-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propyl]carbamate
CID 95285902
tert-butyl N-[3-oxo-3-[2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]ethylamino]propyl]carbamate
CID 108537211
N-(1-amino-2-methylpropan-2-yl)-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 119522458
2-[[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65220584
N-[2-(ethylamino)ethyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 119506044
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 43170550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate (CID 23531083) is tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate is C#CCNC(=O)C1CC(=O)N(C(CC)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate?
The InChIKey is OOPGQKXMEQVLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-6-8-17-14(20)11-9-13(19)18(10-11)12(7-2)15(21)22-16(3,4)5/h1,11-12H,7-10H2,2-5H3,(H,17,20).
What are the key properties of tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate?
tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate has a molecular weight of 308.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-oxo-4-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 23531083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).