(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

C17H22BNO5 — CID 99774931

IUPAC(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)OB(c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)OC1(C)C
InChIInChI=1S/C17H22BNO5/c1-16(2)17(3,4)24-18(23-16)12-5-7-13(8-6-12)19-10-11(15(21)22)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyFEKIQEGUUDXGER-NSHDSACASA-N
MW331.18 g/mol
LogP1.42
Rot. Bonds3

About (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 99774931) has the molecular formula C17H22BNO5 and a molecular weight of 331.18 g/mol. Its IUPAC name is (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID99774931
Molecular FormulaC17H22BNO5
Molecular Weight331.18 g/mol
Exact Mass331.16
IUPAC Name(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)OB(c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)OC1(C)C
InChIInChI=1S/C17H22BNO5/c1-16(2)17(3,4)24-18(23-16)12-5-7-13(8-6-12)19-10-11(15(21)22)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,21,22)/t11-/m0/s1
InChIKeyFEKIQEGUUDXGER-NSHDSACASA-N
XLogP1.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 153225436
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxylic acid
CID 168691777
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 50888665
1-[4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690935
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
5-oxo-1-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxylic acid
CID 56695595
1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691781
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid (CID 99774931) is (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid is CC1(C)OB(c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)OC1(C)C.
What is the InChIKey of (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FEKIQEGUUDXGER-NSHDSACASA-N. The full InChI is InChI=1S/C17H22BNO5/c1-16(2)17(3,4)24-18(23-16)12-5-7-13(8-6-12)19-10-11(15(21)22)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid?
(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.18 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 99774931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).