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

C21H30N2O3 — CID 58507026

IUPAC(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCc1cc2cc(CNC(=O)[C@H]3NCC[C@@H]3O)ccc2o1
InChIInChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-17-13-16-12-15(8-9-19(16)26-17)14-23-21(25)20-18(24)10-11-22-20/h8-9,12-13,18,20,22,24H,2-7,10-11,14H2,1H3,(H,23,25)/t18-,20-/m0/s1
InChIKeyKCBWLWSRMDPSOF-ICSRJNTNSA-N
MW358.48 g/mol
LogP3.28
Rot. Bonds9

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

(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 58507026) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID58507026
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESCCCCCCCc1cc2cc(CNC(=O)[C@H]3NCC[C@@H]3O)ccc2o1
InChIInChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-17-13-16-12-15(8-9-19(16)26-17)14-23-21(25)20-18(24)10-11-22-20/h8-9,12-13,18,20,22,24H,2-7,10-11,14H2,1H3,(H,23,25)/t18-,20-/m0/s1
InChIKeyKCBWLWSRMDPSOF-ICSRJNTNSA-N
XLogP3.28
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.28
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-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 58507026) is (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide is CCCCCCCc1cc2cc(CNC(=O)[C@H]3NCC[C@@H]3O)ccc2o1.
What is the InChIKey of (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KCBWLWSRMDPSOF-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-3-4-5-6-7-17-13-16-12-15(8-9-19(16)26-17)14-23-21(25)20-18(24)10-11-22-20/h8-9,12-13,18,20,22,24H,2-7,10-11,14H2,1H3,(H,23,25)/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-heptyl-1-benzofuran-5-yl)methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58507026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).