tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate

C17H25NO3 — CID 139056149

IUPACtert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12-10-15(19)14(11-13-8-6-5-7-9-13)18(12)16(20)21-17(2,3)4/h5-9,12,14-15,19H,10-11H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyRQTZVBUMVBSASO-SNPRPXQTSA-N
MW291.39 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate (PubChem CID 139056149) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate
PubChem CID139056149
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12-10-15(19)14(11-13-8-6-5-7-9-13)18(12)16(20)21-17(2,3)4/h5-9,12,14-15,19H,10-11H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyRQTZVBUMVBSASO-SNPRPXQTSA-N
XLogP2.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
Preussin I
CID 145964355
Preussin G
CID 145971659
(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 2733696
methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 72545303
ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 72545804
4-Hydroxy-3,4,5-trimethyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 3238221
Oxazolidin-2-one, 4-hydroxy-4,5,5-trimethyl-3-(2-phenylethyl)-
CID 568720
Preussin J
CID 145974228
Preussin E
CID 145975830
Preussin F
CID 145976597
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate (CID 139056149) is tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate?
The InChIKey is RQTZVBUMVBSASO-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-10-15(19)14(11-13-8-6-5-7-9-13)18(12)16(20)21-17(2,3)4/h5-9,12,14-15,19H,10-11H2,1-4H3/t12-,14+,15+/m1/s1.
What are the key properties of tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139056149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).