[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone

C17H23BClNO3 — CID 139030360

IUPAC[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)OB(c2cc(C(=O)N3CCCC3)ccc2Cl)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-11-12(7-8-14(13)19)15(21)20-9-5-6-10-20/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyLOSTUDFRWSZHNQ-UHFFFAOYSA-N
MW335.64 g/mol
LogP2.88
Rot. Bonds2

About [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone

[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 139030360) has the molecular formula C17H23BClNO3 and a molecular weight of 335.64 g/mol. Its IUPAC name is [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID139030360
Molecular FormulaC17H23BClNO3
Molecular Weight335.64 g/mol
Exact Mass335.15
IUPAC Name[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)OB(c2cc(C(=O)N3CCCC3)ccc2Cl)OC1(C)C
InChIInChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-11-12(7-8-14(13)19)15(21)20-9-5-6-10-20/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyLOSTUDFRWSZHNQ-UHFFFAOYSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.64
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 75487024
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
CID 176731327
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 168511358
4-chloro-N-cyclobutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 139030359
[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 146673295
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
tert-butyl 4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 53432591
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731369
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
(4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731437
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone (CID 139030360) is [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone is CC1(C)OB(c2cc(C(=O)N3CCCC3)ccc2Cl)OC1(C)C.
What is the InChIKey of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is LOSTUDFRWSZHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClNO3/c1-16(2)17(3,4)23-18(22-16)13-11-12(7-8-14(13)19)15(21)20-9-5-6-10-20/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone?
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 335.64 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 139030360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).