(2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide

C22H31FN2O3 — CID 58507050

IUPAC(2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCCc1cc2c(F)c(CNC(=O)[C@H]3NCC[C@@H]3O)ccc2o1
InChIInChI=1S/C22H31FN2O3/c1-2-3-4-5-6-7-8-16-13-17-19(28-16)10-9-15(20(17)23)14-25-22(27)21-18(26)11-12-24-21/h9-10,13,18,21,24,26H,2-8,11-12,14H2,1H3,(H,25,27)/t18-,21-/m0/s1
InChIKeySIHIEPCFQIEMBU-RXVVDRJESA-N
MW390.50 g/mol
LogP3.81
Rot. Bonds10

About (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 58507050) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID58507050
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name(2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCCc1cc2c(F)c(CNC(=O)[C@H]3NCC[C@@H]3O)ccc2o1
InChIInChI=1S/C22H31FN2O3/c1-2-3-4-5-6-7-8-16-13-17-19(28-16)10-9-15(20(17)23)14-25-22(27)21-18(26)11-12-24-21/h9-10,13,18,21,24,26H,2-8,11-12,14H2,1H3,(H,25,27)/t18-,21-/m0/s1
InChIKeySIHIEPCFQIEMBU-RXVVDRJESA-N
XLogP3.81
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 58507050) is (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide is CCCCCCCCc1cc2c(F)c(CNC(=O)[C@H]3NCC[C@@H]3O)ccc2o1.
What is the InChIKey of (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is SIHIEPCFQIEMBU-RXVVDRJESA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-2-3-4-5-6-7-8-16-13-17-19(28-16)10-9-15(20(17)23)14-25-22(27)21-18(26)11-12-24-21/h9-10,13,18,21,24,26H,2-8,11-12,14H2,1H3,(H,25,27)/t18-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 390.50 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(4-fluoro-2-octyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58507050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).