benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

C16H23NO4 — CID 170255663

IUPACbenzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
SMILESCO[C@H]([C@@H](C)C(=O)OCc1ccccc1)[C@@H]1CCCN1O
InChIInChI=1S/C16H23NO4/c1-12(15(20-2)14-9-6-10-17(14)19)16(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,19H,6,9-11H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyLRVOLLQYAXLWAY-VHDGCEQUSA-N
MW293.36 g/mol
LogP2.23
Rot. Bonds6

About benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (PubChem CID 170255663) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
PubChem CID170255663
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
SMILESCO[C@H]([C@@H](C)C(=O)OCc1ccccc1)[C@@H]1CCCN1O
InChIInChI=1S/C16H23NO4/c1-12(15(20-2)14-9-6-10-17(14)19)16(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,19H,6,9-11H2,1-2H3/t12-,14+,15-/m1/s1
InChIKeyLRVOLLQYAXLWAY-VHDGCEQUSA-N
XLogP2.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Monomethyl auristatin E intermediate-9
CID 10249994
3-O-tert-butyl 4-O-methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 89535647
Diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate
CID 122214313
Benzyl 5-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 390239
(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-phenylmethoxypropanoic acid
CID 57880911
(2S,3S)-2-[(3,5-difluorophenyl)methyl]-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-phenylmethoxypropanoic acid
CID 68370358
benzyl-(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate trifluoroacetic acid
CID 70976726
sodium;benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoate;2,2,2-trifluoroacetate
CID 89824439
methyl (4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidine-4-carboxylate
CID 134567498
methyl (4R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidine-4-carboxylate
CID 145228926
methyl (1S,5R)-2-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 91751198
tert-butyl (4R)-4-[(1R)-3-methoxy-3-oxo-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101484571

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
The IUPAC name of benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (CID 170255663) is benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate.
What is the SMILES notation for benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
The canonical SMILES for benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is CO[C@H]([C@@H](C)C(=O)OCc1ccccc1)[C@@H]1CCCN1O.
What is the InChIKey of benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
The InChIKey is LRVOLLQYAXLWAY-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(15(20-2)14-9-6-10-17(14)19)16(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,19H,6,9-11H2,1-2H3/t12-,14+,15-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?
benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate has a molecular weight of 293.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 170255663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).