benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

C25H22N2O5 — CID 126011143

IUPACbenzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H22N2O5/c28-18-13-21(27(14-18)25(30)31-15-16-6-2-1-3-7-16)24(29)26-17-10-11-20-19-8-4-5-9-22(19)32-23(20)12-17/h1-12,18,21,28H,13-15H2,(H,26,29)/t18-,21-/m0/s1
InChIKeyXMSPAKRIMKSPON-RXVVDRJESA-N
MW430.46 g/mol
LogP4.30
Rot. Bonds4

About benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 126011143) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID126011143
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Namebenzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H22N2O5/c28-18-13-21(27(14-18)25(30)31-15-16-6-2-1-3-7-16)24(29)26-17-10-11-20-19-8-4-5-9-22(19)32-23(20)12-17/h1-12,18,21,28H,13-15H2,(H,26,29)/t18-,21-/m0/s1
InChIKeyXMSPAKRIMKSPON-RXVVDRJESA-N
XLogP4.30
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate (CID 126011143) is benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is O=C(Nc1ccc2c(c1)oc1ccccc12)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is XMSPAKRIMKSPON-RXVVDRJESA-N. The full InChI is InChI=1S/C25H22N2O5/c28-18-13-21(27(14-18)25(30)31-15-16-6-2-1-3-7-16)24(29)26-17-10-11-20-19-8-4-5-9-22(19)32-23(20)12-17/h1-12,18,21,28H,13-15H2,(H,26,29)/t18-,21-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(dibenzofuran-3-ylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 126011143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).