benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate

C13H17NO4 — CID 90063122

IUPACbenzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
SMILESCO[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(O)C1
InChIInChI=1S/C13H17NO4/c1-17-11-7-12(14(16)8-11)13(15)18-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyWKQAVDVAMWUTEC-RYUDHWBXSA-N
MW251.28 g/mol
LogP1.21
Rot. Bonds4

About benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate

benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate (PubChem CID 90063122) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
PubChem CID90063122
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate
SMILESCO[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(O)C1
InChIInChI=1S/C13H17NO4/c1-17-11-7-12(14(16)8-11)13(15)18-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyWKQAVDVAMWUTEC-RYUDHWBXSA-N
XLogP1.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate (CID 90063122) is benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate is CO[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(O)C1.
What is the InChIKey of benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is WKQAVDVAMWUTEC-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-7-12(14(16)8-11)13(15)18-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate?
benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-1-hydroxy-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 90063122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).