methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate

C12H15NO3 — CID 10585070

IUPACmethyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1
InChIInChI=1S/C12H15NO3/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyZZKPCAVNDNPENO-QWRGUYRKSA-N
MW221.26 g/mol
LogP0.97
Rot. Bonds3

About methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate

methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate (PubChem CID 10585070) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate
PubChem CID10585070
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1
InChIInChI=1S/C12H15NO3/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyZZKPCAVNDNPENO-QWRGUYRKSA-N
XLogP0.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic Acid
CID 10131006
(2S,4S)-4-(3-fluoro-phenoxymethyl)-pyrrolidine-2-carboxylic acid
CID 10376960
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
CID 54582774
CID 54582774
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,4S)-4-(3-hydroxyphenoxy)pyrrolidine-2-carboxylic acid
CID 54580819
(2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
CID 54581820
(2S,4S)-4-(2-chlorophenoxy)pyrrolidine-2-carboxylic acid
CID 54583760
(2S,4S)-4-(4-chloro-3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54585716
tert-butyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 54587731
(2S)-2-(phenoxymethyl)pyrrolidine
CID 9855629
(R)-2-(phenoxymethyl)pyrrolidine
CID 44312988

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate (CID 10585070) is methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.
What is the InChIKey of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate?
The InChIKey is ZZKPCAVNDNPENO-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-12(14)11-7-10(8-13-11)16-9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate?
methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 10585070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).