methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride

C18H20ClNO3 — CID 66523902

IUPACmethyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2-c2ccccc2)CN1.Cl
InChIInChI=1S/C18H19NO3.ClH/c1-21-18(20)16-11-14(12-19-16)22-17-10-6-5-9-15(17)13-7-3-2-4-8-13;/h2-10,14,16,19H,11-12H2,1H3;1H/t14-,16-;/m0./s1
InChIKeyUIBWAZXOHOGHPN-DMLYUBSXSA-N
MW333.82 g/mol
LogP3.06
Rot. Bonds4

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

methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 66523902) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID66523902
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Namemethyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2-c2ccccc2)CN1.Cl
InChIInChI=1S/C18H19NO3.ClH/c1-21-18(20)16-11-14(12-19-16)22-17-10-6-5-9-15(17)13-7-3-2-4-8-13;/h2-10,14,16,19H,11-12H2,1H3;1H/t14-,16-;/m0./s1
InChIKeyUIBWAZXOHOGHPN-DMLYUBSXSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-(4-bromo-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006864
methyl (2S,4R)-4-(4-chloro-2-phenylphenoxy)pyrrolidine-2-carboxylate
CID 98006964
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410543
methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 98006342
methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597
methyl 4-(2-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 53410400
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831315
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875
methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 46739869
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
CID 45075630

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 66523902) is methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@H](Oc2ccccc2-c2ccccc2)CN1.Cl.
What is the InChIKey of methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is UIBWAZXOHOGHPN-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H19NO3.ClH/c1-21-18(20)16-11-14(12-19-16)22-17-10-6-5-9-15(17)13-7-3-2-4-8-13;/h2-10,14,16,19H,11-12H2,1H3;1H/t14-,16-;/m0./s1.
What are the key properties of methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 66523902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).