(2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid

C19H23NO4 — CID 87071333

IUPAC(2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@@]1(C(C)(C)C)[C@H](OC(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C19H23NO4/c1-5-12-19(18(2,3)4)15(11-13-20(19)17(22)23)24-16(21)14-9-7-6-8-10-14/h1,6-10,15H,11-13H2,2-4H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyYYNNNMRYRDFBMP-BEFAXECRSA-N
MW329.40 g/mol
LogP3.40
Rot. Bonds3

About (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid

(2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid (PubChem CID 87071333) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid
PubChem CID87071333
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid
SMILESC#CC[C@@]1(C(C)(C)C)[C@H](OC(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C19H23NO4/c1-5-12-19(18(2,3)4)15(11-13-20(19)17(22)23)24-16(21)14-9-7-6-8-10-14/h1,6-10,15H,11-13H2,2-4H3,(H,22,23)/t15-,19+/m1/s1
InChIKeyYYNNNMRYRDFBMP-BEFAXECRSA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.40
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 (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662915
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 130352578
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid (CID 87071333) is (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid is C#CC[C@@]1(C(C)(C)C)[C@H](OC(=O)c2ccccc2)CCN1C(=O)O.
What is the InChIKey of (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
The InChIKey is YYNNNMRYRDFBMP-BEFAXECRSA-N. The full InChI is InChI=1S/C19H23NO4/c1-5-12-19(18(2,3)4)15(11-13-20(19)17(22)23)24-16(21)14-9-7-6-8-10-14/h1,6-10,15H,11-13H2,2-4H3,(H,22,23)/t15-,19+/m1/s1.
What are the key properties of (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid?
(2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-benzoyloxy-2-tert-butyl-2-prop-2-ynylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87071333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).