N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide

C20H27N3O4 — CID 44570570

IUPACN-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C20H27N3O4/c1-2-3-4-8-15(13-22(26)14-24)20(25)23-12-7-10-17(23)19-21-16-9-5-6-11-18(16)27-19/h5-6,9,11,14-15,17,26H,2-4,7-8,10,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyMRDSCHQXYLDNSX-WBVHZDCISA-N
MW373.45 g/mol
LogP3.54
Rot. Bonds9

About N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide

N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide (PubChem CID 44570570) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
PubChem CID44570570
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1
InChIInChI=1S/C20H27N3O4/c1-2-3-4-8-15(13-22(26)14-24)20(25)23-12-7-10-17(23)19-21-16-9-5-6-11-18(16)27-19/h5-6,9,11,14-15,17,26H,2-4,7-8,10,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyMRDSCHQXYLDNSX-WBVHZDCISA-N
XLogP3.54
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide (CID 44570570) is N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide is CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1.
What is the InChIKey of N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
The InChIKey is MRDSCHQXYLDNSX-WBVHZDCISA-N. The full InChI is InChI=1S/C20H27N3O4/c1-2-3-4-8-15(13-22(26)14-24)20(25)23-12-7-10-17(23)19-21-16-9-5-6-11-18(16)27-19/h5-6,9,11,14-15,17,26H,2-4,7-8,10,12-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide has a molecular weight of 373.45 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 44570570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).