tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate

C16H23NO3 — CID 11129586

IUPACtert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-9-14(18)13(17)11-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyGOBHYMQCYUHPBS-KBPBESRZSA-N
MW277.36 g/mol
LogP2.60
Rot. Bonds2

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

tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 11129586) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
PubChem CID11129586
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-9-14(18)13(17)11-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyGOBHYMQCYUHPBS-KBPBESRZSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate (CID 11129586) is tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GOBHYMQCYUHPBS-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-9-14(18)13(17)11-12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.60, 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)-2-benzyl-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11129586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).