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

C19H23NO4 — CID 86662915

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

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

tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate (PubChem CID 86662915) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate
PubChem CID86662915
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CC[C@@H]1[C@H](OC(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO4/c1-5-9-15-16(23-17(21)14-10-7-6-8-11-14)12-13-20(15)18(22)24-19(2,3)4/h1,6-8,10-11,15-16H,9,12-13H2,2-4H3/t15-,16-/m1/s1
InChIKeyHPQJJCIEEXKCJW-HZPDHXFCSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2S)-2-[(4-phenylbenzoyl)oxymethyl]azetidine-1-carboxylate
CID 11303113
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 11035659
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate (CID 86662915) is tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate is C#CC[C@@H]1[C@H](OC(=O)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate?
The InChIKey is HPQJJCIEEXKCJW-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23NO4/c1-5-9-15-16(23-17(21)14-10-7-6-8-11-14)12-13-20(15)18(22)24-19(2,3)4/h1,6-8,10-11,15-16H,9,12-13H2,2-4H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86662915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).