methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate

C13H17NO3 — CID 11139088

IUPACmethyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)14-8-7-12(15)11(14)9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyOGDAODBWFKDNSF-RYUDHWBXSA-N
MW235.28 g/mol
LogP1.43
Rot. Bonds2

About methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate

methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 11139088) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
PubChem CID11139088
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-17-13(16)14-8-7-12(15)11(14)9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyOGDAODBWFKDNSF-RYUDHWBXSA-N
XLogP1.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.43
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
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Preussin I
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Preussin G
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(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one
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tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371
methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 72545303
4-Hydroxy-3,4,5-trimethyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 3238221
Preussin J
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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 methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate (CID 11139088) is methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is OGDAODBWFKDNSF-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)14-8-7-12(15)11(14)9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11139088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).