propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate

C14H19NO2 — CID 6485994

IUPACpropan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CCN[C@@H]1c1ccccc1
InChIInChI=1S/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyRWQUVOWLQIPGFC-CHWSQXEVSA-N
MW233.31 g/mol
LogP2.29
Rot. Bonds3

About propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate

propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate (PubChem CID 6485994) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
PubChem CID6485994
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namepropan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CCN[C@@H]1c1ccccc1
InChIInChI=1S/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyRWQUVOWLQIPGFC-CHWSQXEVSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate (CID 6485994) is propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate is CC(C)OC(=O)[C@@H]1CCN[C@@H]1c1ccccc1.
What is the InChIKey of propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is RWQUVOWLQIPGFC-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate?
propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 6485994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).