benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C20H23NO4 — CID 134850654

IUPACbenzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@@H](O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-24-17-9-7-15(8-10-17)13-18-19(22)11-12-21(18)20(23)25-14-16-5-3-2-4-6-16/h2-10,18-19,22H,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyUUUVSKYDFSZFQS-MOPGFXCFSA-N
MW341.41 g/mol
LogP3.01
Rot. Bonds5

About benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 134850654) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID134850654
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebenzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C[C@@H]2[C@@H](O)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-24-17-9-7-15(8-10-17)13-18-19(22)11-12-21(18)20(23)25-14-16-5-3-2-4-6-16/h2-10,18-19,22H,11-14H2,1H3/t18-,19+/m1/s1
InChIKeyUUUVSKYDFSZFQS-MOPGFXCFSA-N
XLogP3.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 463287
1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidin-3-ol
CID 18678235
(2R)-3-[(2R,6S)-2,6-bis[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]propane-1,2-diol
CID 49778923
2-[methyl-[(2R)-1-(4-phenylmethoxyphenyl)propan-2-yl]amino]acetic acid
CID 117939787
3-(4-(Benzyloxy)benzyl)-5-methyloxazolidin-2-one
CID 25173365
(R)-3-((2''-methoxybiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591745
(R)-3-((4''-methoxybiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591747
(R)-3-((4''-ethoxybiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591770
(R)-5-methyl-3-((4''-(trifluoromethoxy)biphenyl-4-yl)methyl)oxazolidin-2-one
CID 44591771
VMAT2-IN-I HCl
CID 72188656
(2R)-3-[(2R,5S)-2,5-bis[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
CID 73347346
(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
CID 73348848

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 134850654) is benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@@H](O)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is UUUVSKYDFSZFQS-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-17-9-7-15(8-10-17)13-18-19(22)11-12-21(18)20(23)25-14-16-5-3-2-4-6-16/h2-10,18-19,22H,11-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134850654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).