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

C12H16ClNO3 — CID 45075583

IUPACmethyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.Cl
InChIInChI=1S/C12H15NO3.ClH/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;1H/t10-,11-;/m0./s1
InChIKeyDRULTGGYJWUCKF-ACMTZBLWSA-N
MW257.72 g/mol
LogP1.39
Rot. Bonds3

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

methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride (PubChem CID 45075583) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride
PubChem CID45075583
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namemethyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.Cl
InChIInChI=1S/C12H15NO3.ClH/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;1H/t10-,11-;/m0./s1
InChIKeyDRULTGGYJWUCKF-ACMTZBLWSA-N
XLogP1.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride (CID 45075583) is methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1.Cl.
What is the InChIKey of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is DRULTGGYJWUCKF-ACMTZBLWSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/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;1H/t10-,11-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-4-phenoxypyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.39, 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;hydrochloride is sourced from PubChem (CID 45075583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).