benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate

C12H15NO3 — CID 13438604

IUPACbenzyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C12H15NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2/t11-/m0/s1
InChIKeyMBLJFGOKYTZKMH-NSHDSACASA-N
MW221.26 g/mol
LogP1.39
Rot. Bonds2

About benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate

benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 13438604) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID13438604
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namebenzyl (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C12H15NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2/t11-/m0/s1
InChIKeyMBLJFGOKYTZKMH-NSHDSACASA-N
XLogP1.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 13438604) is benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](O)C1.
What is the InChIKey of benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is MBLJFGOKYTZKMH-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2/t11-/m0/s1.
What are the key properties of benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate?
benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 13438604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).