4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

C16H20BF2NO3 — CID 145329065

IUPAC4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2
InChIInChI=1S/C16H20BF2NO3/c1-10(2)12-6-4-5-11-9-13(17(22)23-15(11)12)20-14(21)7-8-16(3,18)19/h4-6,13,22H,1,7-9H2,2-3H3,(H,20,21)/t13-/m0/s1
InChIKeyPGEAYLWQRUJOST-ZDUSSCGKSA-N
MW323.15 g/mol
LogP2.59
Rot. Bonds5

About 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide

4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (PubChem CID 145329065) has the molecular formula C16H20BF2NO3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
PubChem CID145329065
Molecular FormulaC16H20BF2NO3
Molecular Weight323.15 g/mol
Exact Mass323.15
IUPAC Name4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide
SMILESC=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2
InChIInChI=1S/C16H20BF2NO3/c1-10(2)12-6-4-5-11-9-13(17(22)23-15(11)12)20-14(21)7-8-16(3,18)19/h4-6,13,22H,1,7-9H2,2-3H3,(H,20,21)/t13-/m0/s1
InChIKeyPGEAYLWQRUJOST-ZDUSSCGKSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The IUPAC name of 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide (CID 145329065) is 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide.
What is the SMILES notation for 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The canonical SMILES for 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is C=C(C)c1cccc2c1OB(O)[C@@H](NC(=O)CCC(C)(F)F)C2.
What is the InChIKey of 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
The InChIKey is PGEAYLWQRUJOST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BF2NO3/c1-10(2)12-6-4-5-11-9-13(17(22)23-15(11)12)20-14(21)7-8-16(3,18)19/h4-6,13,22H,1,7-9H2,2-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide?
4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide has a molecular weight of 323.15 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanamide is sourced from PubChem (CID 145329065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).