ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate

C13H17NO2 — CID 153349946

IUPACethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)12-8-11(9-14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyZGJRMRYAXWQBAU-NEPJUHHUSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds3

About ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate

ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate (PubChem CID 153349946) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
PubChem CID153349946
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)12-8-11(9-14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyZGJRMRYAXWQBAU-NEPJUHHUSA-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

methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
(2S)-4-phenylpyrrolidine-2-carboxamide
CID 171062215
(2R,4S)-4-phenylpyrrolidine-2-carboxylic acid
CID 56845333
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
ethyl (2S)-5-(benzylamino)piperidine-2-carboxylate
CID 175512442
ethyl 4-tert-butylpyrrolidine-2-carboxylate
CID 172520224
ethyl 4-methylpyrrolidine-2-carboxylate;hydrochloride
CID 42614258
ethyl 4-ethylpyrrolidine-2-carboxylate;hydrochloride
CID 42614259
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate (CID 153349946) is ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1.
What is the InChIKey of ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate?
The InChIKey is ZGJRMRYAXWQBAU-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)12-8-11(9-14-12)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate?
ethyl (2S,4S)-4-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,4S)-4-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 153349946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).