3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C22H29BFNO6 — CID 171113834

IUPAC3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)OB(C(F)=C2CC(CC(NC(=O)OCc3ccccc3)C(=O)O)C2)OC1(C)C
InChIInChI=1S/C22H29BFNO6/c1-21(2)22(3,4)31-23(30-21)18(24)16-10-15(11-16)12-17(19(26)27)25-20(28)29-13-14-8-6-5-7-9-14/h5-9,15,17H,10-13H2,1-4H3,(H,25,28)(H,26,27)/b18-16-
InChIKeyINYCUDUTNQXBSW-VLGSPTGOSA-N
MW433.29 g/mol
LogP4.02
Rot. Bonds7

About 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 171113834) has the molecular formula C22H29BFNO6 and a molecular weight of 433.29 g/mol. Its IUPAC name is 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID171113834
Molecular FormulaC22H29BFNO6
Molecular Weight433.29 g/mol
Exact Mass433.21
IUPAC Name3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)OB(C(F)=C2CC(CC(NC(=O)OCc3ccccc3)C(=O)O)C2)OC1(C)C
InChIInChI=1S/C22H29BFNO6/c1-21(2)22(3,4)31-23(30-21)18(24)16-10-15(11-16)12-17(19(26)27)25-20(28)29-13-14-8-6-5-7-9-14/h5-9,15,17H,10-13H2,1-4H3,(H,25,28)(H,26,27)/b18-16-
InChIKeyINYCUDUTNQXBSW-VLGSPTGOSA-N
XLogP4.02
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
3-(5,5-dimethyloxolan-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104889539
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
cis-(1R,2S)-2-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]cyclopropane-1-carboxylic acid
CID 54279840
(2R)-3-[(3S)-2,3-dihydro-1H-indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 124630636
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 171113834) is 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC1(C)OB(C(F)=C2CC(CC(NC(=O)OCc3ccccc3)C(=O)O)C2)OC1(C)C.
What is the InChIKey of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is INYCUDUTNQXBSW-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H29BFNO6/c1-21(2)22(3,4)31-23(30-21)18(24)16-10-15(11-16)12-17(19(26)27)25-20(28)29-13-14-8-6-5-7-9-14/h5-9,15,17H,10-13H2,1-4H3,(H,25,28)(H,26,27)/b18-16-.
What are the key properties of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 433.29 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 171113834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).