3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide

C24H27B2F2N3O9 — CID 170597674

IUPAC3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide
SMILESNC(=O)c1cc(F)c2c(c1)B(O)OC2.NC=O.O=C(O)CCC1CCCN1C(=O)c1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C15H17BFNO5.C8H7BFNO3.CH3NO/c17-13-7-9(6-12-11(13)8-23-16(12)22)15(21)18-5-1-2-10(18)3-4-14(19)20;10-7-2-4(8(11)12)1-6-5(7)3-14-9(6)13;2-1-3/h6-7,10,22H,1-5,8H2,(H,19,20);1-2,13H,3H2,(H2,11,12);1H,(H2,2,3)
InChIKeyOWBGZWISTNLPAP-UHFFFAOYSA-N
MW561.11 g/mol
LogP-1.24
Rot. Bonds5

About 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide

3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide (PubChem CID 170597674) has the molecular formula C24H27B2F2N3O9 and a molecular weight of 561.11 g/mol. Its IUPAC name is 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide.

Molecular Properties

Compound Name3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide
PubChem CID170597674
Molecular FormulaC24H27B2F2N3O9
Molecular Weight561.11 g/mol
Exact Mass561.19
IUPAC Name3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide
SMILESNC(=O)c1cc(F)c2c(c1)B(O)OC2.NC=O.O=C(O)CCC1CCCN1C(=O)c1cc(F)c2c(c1)B(O)OC2
InChIInChI=1S/C15H17BFNO5.C8H7BFNO3.CH3NO/c17-13-7-9(6-12-11(13)8-23-16(12)22)15(21)18-5-1-2-10(18)3-4-14(19)20;10-7-2-4(8(11)12)1-6-5(7)3-14-9(6)13;2-1-3/h6-7,10,22H,1-5,8H2,(H,19,20);1-2,13H,3H2,(H2,11,12);1H,(H2,2,3)
InChIKeyOWBGZWISTNLPAP-UHFFFAOYSA-N
XLogP-1.24
TPSA202.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.11
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
4-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzamide
CID 94805691
3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
CID 125118220
3-[1-(5-fluoropyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 104785546
3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 117044948
3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide
CID 142673349
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186797

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide?
The IUPAC name of 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide (CID 170597674) is 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide.
What is the SMILES notation for 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide?
The canonical SMILES for 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide is NC(=O)c1cc(F)c2c(c1)B(O)OC2.NC=O.O=C(O)CCC1CCCN1C(=O)c1cc(F)c2c(c1)B(O)OC2.
What is the InChIKey of 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide?
The InChIKey is OWBGZWISTNLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BFNO5.C8H7BFNO3.CH3NO/c17-13-7-9(6-12-11(13)8-23-16(12)22)15(21)18-5-1-2-10(18)3-4-14(19)20;10-7-2-4(8(11)12)1-6-5(7)3-14-9(6)13;2-1-3/h6-7,10,22H,1-5,8H2,(H,19,20);1-2,13H,3H2,(H2,11,12);1H,(H2,2,3).
What are the key properties of 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide?
3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide has a molecular weight of 561.11 g/mol, XLogP of -1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide is sourced from PubChem (CID 170597674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).