ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate

C13H17NO2 — CID 46174220

IUPACethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1NCC[C@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)12-11(8-9-14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyVXWOCEQNANYJMR-RYUDHWBXSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds3

About ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate

ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate (PubChem CID 46174220) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate
PubChem CID46174220
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1NCC[C@H]1c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)12-11(8-9-14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyVXWOCEQNANYJMR-RYUDHWBXSA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
Ethyl 3-phenyl-DL-alaninate
CID 102688
N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine
CID 5702571
Acetyl-L-phenylalanine ethyl ester
CID 94229
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CID 40466924
(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991916
(2S,4S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991917
N-[(3S)-2-oxooxolan-3-yl]-4-phenylbutanamide
CID 11550533
Ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
Methyl 3-phenyl-3-piperidin-2-ylpropanoate
CID 44354511
(4S)-4-[(3-fluorophenyl)methyl]-L-Proline hydrochloride
CID 54584744
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate (CID 46174220) is ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1NCC[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is VXWOCEQNANYJMR-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)12-11(8-9-14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46174220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).