ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate

C16H23NO2 — CID 175772723

IUPACethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)CCN1C(C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-19-16(18)15-12(2)10-11-17(15)13(3)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3/t12-,13?,15+/m1/s1
InChIKeyBNQJEVAPVOQCOQ-JHIQODARSA-N
MW261.37 g/mol
LogP3.02
Rot. Bonds4

About ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate

ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate (PubChem CID 175772723) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
PubChem CID175772723
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)CCN1C(C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-19-16(18)15-12(2)10-11-17(15)13(3)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3/t12-,13?,15+/m1/s1
InChIKeyBNQJEVAPVOQCOQ-JHIQODARSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
ethyl (3S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 59903357
ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate
CID 91054590
ethyl (2S)-4-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697766
ethyl (3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 153232522
methyl 3-(methoxymethyl)-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 76664588
1-[1-(4-chlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786963
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786474
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate (CID 175772723) is ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C)CCN1C(C)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
The InChIKey is BNQJEVAPVOQCOQ-JHIQODARSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-19-16(18)15-12(2)10-11-17(15)13(3)14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3/t12-,13?,15+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 175772723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).